2,9,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
PubChem CID: 21115138
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| Compound Synonyms | 960383-96-4, 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, hydrochloride, SCHEMBL21809027, s9069, AKOS015902375, PD056511 |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, hydrochloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H21ClNO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKMUUZMCSNHBAX-UHFFFAOYSA-O |
| Fcsp3 | 0.25 |
| Logs | -3.909 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.469 |
| Compound Name | 2,9,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, hydrochloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.116 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 374.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.190602030769231 |
| Inchi | InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3, /h4-5,8-11H,6-7H2,1-3H3, 1H/p+1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.Cl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients