4-[(7-hydroxy-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenolate
PubChem CID: 5319196
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(7-hydroxy-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenolate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLWOXNLVWMXBRD-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | 0.573 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.844 |
| Compound Name | 4-[(7-hydroxy-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenolate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 313.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8989483565217395 |
| Inchi | InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22) |
| Smiles | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[O-])O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Rostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients