Isoquinolinium, 1,2,3,4-tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethyl-, chloride
PubChem CID: 157128
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| Compound Synonyms | 77844-43-0, (+/-)-oblongine, CHEMBL540908, Isoquinolinium, 1,2,3,4-tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethyl-, chloride |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C19H24ClNO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWPGKSRZKKLEFW-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | 0.632 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.954 |
| Compound Name | Isoquinolinium, 1,2,3,4-tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethyl-, chloride |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 349.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.144 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 349.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6129196 |
| Inchi | InChI=1S/C19H23NO3.ClH/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), 1H |
| Smiles | C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C.[Cl-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all