Dequadin
PubChem CID: 5351247
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| Compound Synonyms | NSC166454, Dequavagyn, Dekadin, Dequadin, Dequavet, Erosept, Grocreme, Labosept, Oralgol, Rumilet, Sanoral, Sentril, Efisol, Evazol, Ivazil, Sorot, Dequadin chloride, Dequalin chloride, Decamethylenebis[4-aminoquinaldinium chloride], Decamine, pharmaceutical, MLS000028642, Pharmakon1600-01503127, NSC758394, NSC-758394, NCGC00180947-01, PD011201, SMR000059193, 1,10-Decamethylenebis[4-aminoquinaldinium chloride], Quinaldinium,1'-decamethylenebis[4-amino-, dichloride, Quinaldinium,1'-decamethylenebis[4-amino]-, dichloride, Quinolinium,1'-(1,10-decanediyl)bis[4-amino-2-methyl-, dichloride, WLN: T66 BKJ C1 EZ B10- BT66 BKJ C1 EZ &Q 2 &G 2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCC1CCCC2CCCCC12)CCCCC1CCCC2CCCCC12 |
| Deep Smiles | NcccC)[n+]cc6cccc6))))))CCCCCCCCCC[n+]cC)cccc6cccc6))))))N.[Cl-] |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C(CCCCCN1CCCC2CCCCC21)CCCCN1CCCC2CCCCC21 |
| Classyfire Subclass | Aminoquinolines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine, chloride |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40ClN4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHLKQCODTQXANL-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4 |
| Logs | -3.109 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.977 |
| Synonyms | decamine |
| Esol Class | Poorly soluble |
| Functional Groups | [Cl-], cN, c[n+](c)C |
| Compound Name | Dequadin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.294 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 491.294 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 492.1 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -9.291269342857145 |
| Inchi | InChI=1S/C30H38N4.ClH/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, 1H/p+1 |
| Smiles | CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-] |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Decodon Verticillatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all