2,3,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
PubChem CID: 10547385
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| Compound Synonyms | CHEMBL2270069 |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| 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 | 2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H20ClNO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFUDAUWKWTTXFV-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.662 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.795 |
| Compound Name | 2,3,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol, chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.108 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 373.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.609267815384616 |
| Inchi | InChI=1S/C20H19NO4.ClH/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22, /h4-5,8-11H,6-7H2,1-3H3, 1H |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O.[Cl-] |
| Nring | 4.0 |
| 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 Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients