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Dequalinium

PubChem CID: 2993

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Compound Synonyms dequalinium, 6707-58-0, Dequadin, Dequalinium cation, Sorot, Dequalinium Diacetate, dequaliniumchloride, UNII-E7QC7V26B8, Dequavagyn, Labosept, E7QC7V26B8, CHEBI:41872, 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine, Diacetate, Dequalinium, DEQUALINIUM [WHO-DD], DTXSID4046941, Dekadin, Dequavet, Oralgol, Rumilet, Sanoral, Sentril, Ivazil, GNF-Pf-5483, Dequadin chloride, Dequalin chloride, Quinolinium, 1,1'-(1,10-decanediyl)bis(4-amino-2-methyl-, 1,1'-DECAMETHYLENEBIS(4-AMINOQUINALDINIUM), DEQ, 1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium), 1,1'-(Decane-1,10-diyl)bis(4-amino-2-methylquinolin-1-ium), CHEMBL121663, 1-[10-(4-Amino-2-methyl-quinolin-1-yl)decyl]-2-methyl-quinolin-4-amine dichloride, Dichloride, Dequalinium, NCGC00015339-02, CAS-522-51-0, Decamethylenebis(4-aminoquinaldinium chloride), Dequqlinium, 1-(10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl)-2-methylquinolin-1-ium-4-amine, 1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium), Spectrum_000151, Tocris-0674, starbld0000847, Prestwick0_000388, Prestwick1_000388, Prestwick2_000388, Prestwick3_000388, Spectrum2_000650, Spectrum4_000757, Spectrum5_001086, Lopac-D-3768, NCIMech_000681, Efisol (*dichloride salt*), Evazol (*dichloride salt*), Lopac0_000338, BSPBio_000575, Erosept (*dichloride salt*), KBioGR_001114, KBioSS_000631, Decamine (*dichloride salt*), Dequadin (*dichloride salt*), DivK1c_000752, Grocreme (*dichloride salt*), SCHEMBL149457, SPBio_000659, SPBio_002496, BPBio1_000633, CHEMBL333826, GTPL2313, DTXCID2026941, KBio1_000752, KBio2_000631, KBio2_003199, KBio2_005767, NINDS_000752, PCSWXVJAIHCTMO-UHFFFAOYSA-P, 1-[10-(4-amino-2-methylquinolyl)decyl]-2-methyl-4-quinolylamine, BDBM50048403, CCG-35859, STL483403, STL483697, AKOS024284388, DB04209, 1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine, IDI1_000752, QTL1_000029, NCGC00015339-01, NCGC00015339-03, NCGC00015339-04, NCGC00015339-05, NCGC00015339-07, NCGC00015339-08, NCGC00015339-12, NCGC00024723-01, NCGC00024723-02, NCI60_001298, SBI-0050326.P003, NS00008690, BRD-K77685957-300-01-8, BRD-K77685957-300-08-3, BRD-K77685957-300-09-1, 1, {10-Decamethylenebis[4-aminoquinaldinium} chloride], Quinaldinium, 1,1'-decamethylenebis[4-amino]- dichloride, 1,1'-decane-1,10-diylbis(2-methylquinolin-4(1H)-iminium), Quinolinium, 1,1'-(1, {10-decanediyl)bis[4-amino-2-methyl-,} dichloride, 1,1''-(Deca-4,6-diyne-1,10-diyl)bis(4-amino-2-methylquinolinium) Diiodide Hydrate, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine dichloride, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine(Deq), 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine(dequalinium), 1-(10-(4-Amino-2-methyl-1lambda~5~-quinolin-1-yl)decyl)-2-methyl-1lambda~5~-quinolin-4-ylamine dichloride, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine dichloride, Dequalinium, DQ+
Topological Polar Surface Area 59.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 532.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02545, P46063, Q99714, B2RXH2, P42858, P51151, Q16637, P42345, Q9NUW8, P16473, P25779, P10636, P51450, Q16665, P00352, Q9F4F7, P97697, P16050, Q03164, O15118, P08482, P40225, P04637, P08684, P10635, Q96QE3, Q16236, P21728, Q99549, Q96KQ7, O15648, P83916, O15296, P39748, P05177, Q99700, O89049, P49798, Q9UBT6, O94782, P25094, P37840, P15289, P05067, P27695, n.a., P0DTD1
Iupac Name 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
Prediction Hob 0.0
Target Id NPT483, NPT47, NPT149, NPT48, NPT1197, NPT537, NPT93, NPT940, NPT50, NPT210, NPT51, NPT211, NPT94, NPT792, NPT538, NPT96, NPT539, NPT109, NPT110, NPT208
Xlogp 7.3
Molecular Formula C30H40N4+2
Prediction Swissadme 0.0
Inchi Key PCSWXVJAIHCTMO-UHFFFAOYSA-P
Fcsp3 0.4
Logs -3.109
Rotatable Bond Count 11.0
Logd 3.977
Compound Name Dequalinium
Prediction Hob Swissadme 0.0
Exact Mass 456.325
Formal Charge 2.0
Monoisotopic Mass 456.325
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 456.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -6.99229771764706
Inchi InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
Smiles CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

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  • 34. Outgoing r'ship FOUND_IN to/from Decodon Verticillatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 53. Outgoing r'ship FOUND_IN to/from Hippocratea Indica (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Iphigenia Indica (Plant) Rel Props:Reference:
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  • 56. Outgoing r'ship FOUND_IN to/from Juniperus Indica (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Kochia Indica (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Lactuca Indica (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Lagerstroemia Lanceolata (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Lagerstroemia Microcarpa (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Lagerstroemia Parviflora (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Lagerstroemia Speciosa (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Lagerstroemia Thorelii (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Lantana Indica (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Leea Indica (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Leucas Indica (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Limnophila Indica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Lindenbergia Indica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Macaranga Indica (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Madhuca Indica (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Madhuka Indica (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Maesa Indica (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Melia Indica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Melilotus Indica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Melothria Indica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Mimusops Indica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Nymphoides Indica (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Pavetta Indica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Periploca Indica (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Perotis Indica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Persea Indica (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Pluchea Indica (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Plumbago Indica (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Pouzolzia Indica (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Pristimera Indica (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Quassia Indica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Quisqualis Indica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Reinwardtia Indica (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Reissantia Indica (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Rorippa Indica (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Rosa Indica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Rotala Indica (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Rothia Indica (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Sacciolepis Indica (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Saraca Indica (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Scilla Indica (Plant) Rel Props:Reference:
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  • 106. Outgoing r'ship FOUND_IN to/from Silene Indica (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Sinocrassula Indica (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Siphocampylus Verticillatus (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Stachytarpheta Indica (Plant) Rel Props:Reference:
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  • 117. Outgoing r'ship FOUND_IN to/from Waltheria Indica (Plant) Rel Props:Reference:
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  • 120. Outgoing r'ship FOUND_IN to/from Zanonia Indica (Plant) Rel Props:Reference:
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