(+)-N-methylisocorydinium chloride
PubChem CID: 44559401
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| Compound Synonyms | CHEMBL455614, (+)-N-methylisocorydinium chloride |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H26ClNO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PAEPOVLQEIALGP-UQKRIMTDSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | 0.106 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.076 |
| Compound Name | (+)-N-methylisocorydinium chloride |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 391.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.155 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 391.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.832437888888889 |
| Inchi | InChI=1S/C21H25NO4.ClH/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19, /h6-7,11,14H,8-10H2,1-5H3, 1H/t14-, /m0./s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)C.[Cl-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients