1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
PubChem CID: 12144635
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H26NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYDJOHZLFVIQMA-UHFFFAOYSA-O |
| Fcsp3 | 0.4 |
| Logs | 0.659 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.631 |
| Compound Name | 1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 344.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9755722000000002 |
| Inchi | InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-18(23)20(25-4)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1 |
| Smiles | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polyalthia Nemoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients