(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
PubChem CID: 173713
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| Compound Synonyms | 60008-01-7, Oblongine chloride, (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol, CID 173713, Isoquinolinium, 1,2,3,4-tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethyl-, DTXSID70208713, AKOS032948179, DA-66296, (1S)-8-HYDROXY-1-[(4-HYDROXYPHENYL)METHYL]-7-METHOXY-2,2-DIMETHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-IUM |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H24NO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | POJZOQWVMMYVBU-INIZCTEOSA-O |
| Fcsp3 | 0.3684210526315789 |
| Logs | 0.285 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.854 |
| Compound Name | (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.176 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 314.176 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9051979565217394 |
| Inchi | InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1 |
| Smiles | C[N+]1(CCC2=C([C@@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polyalthia Nemoralis (Plant) Rel Props:Source_db:cmaup_ingredients