Coptisine Chloride
PubChem CID: 72321
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| Compound Synonyms | COPTISINE CHLORIDE, 6020-18-4, Coptisine, chloride, Coptisine (chloride), Coptisine hydrochloride, Coptisin Chloride, Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride, NSC 119754, 4RSB8UY88E, 6020-18-4 (chloride), Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride, NSC-119754, 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, chloride, 6,7-dihydro-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-5-ium chloride, 6,7-Dihydrobis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium chloride, Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-, chloride, Coptisine-chloride, 5,7,17,19-tetraoxa-13-azoniahexacyclo(11.11.0.02,10.04,8.015,23.016,20)tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, chloride, MFCD00016676, UNII-4RSB8UY88E, SCHEMBL154528, CHEMBL498722, Coptisine chloride, HPLC Grade, Coptisine (chloride) (Standard), HY-N0736R, DTXSID00975628, CHEBI:228857, BCP25760, EX-A4900, HY-N0736, NSC119754, AKOS015903376, Coptisine Chloride, >=98% (HPLC), CCG-268102, CS-4825, FC20553, Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride (8CI), AC-34919, Bis(methylenedioxy)protoberberine chloride, BS-17288, DA-52053, Bis[1,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride, 6,7-Dihydro-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium Chloride, Berbinium,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride, Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-, chloride (9CI), Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, chloride (1:1), Q-100696, Q100696, Q 100696, NSC-119754, NSC119754, NSC 119754, 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{15,23.0^{16,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, chloride, 5,7,17,19-tetraoxa-13??-azahexacyclo[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]tetracosa-1(24),2,4(8),9,13,15,20,22-octaen-13-ylium chloride, 6,7-Dihydro-2H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium chloride |
|---|---|
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C19H14ClNO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUXPUVKJHVUJAV-UHFFFAOYSA-M |
| Fcsp3 | 0.2105263157894736 |
| Logs | -7.21 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.242 |
| Compound Name | Coptisine Chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.061 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 355.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.222117400000001 |
| Inchi | InChI=1S/C19H14NO4.ClH/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14, /h1-2,5-8H,3-4,9-10H2, 1H/q+1, /p-1 |
| Smiles | C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[Cl-] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients