(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
PubChem CID: 163032
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H26NO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHQMCLZFWRUADA-QGZVFWFLSA-O |
| Fcsp3 | 0.4 |
| Logs | -0.1 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.321 |
| Compound Name | (1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.191 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 328.191 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1179784 |
| Inchi | InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(24-4)20(22)19(15)17(21)13-14-5-8-16(23-3)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1/t17-/m1/s1 |
| Smiles | C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients