Basic information
- CAS
25650-97-9- Standard SMILES
COc1cc2c3c(c1O)-c1c(cccc1OC)C[C@@H]3[NH+](C)CC2.[Cl-]- InChIKey
QAYYSHAZDXVKBZ-ZOWNYOTGSA-N- Molecular formula
- C19H22ClNO3
- Average molar mass
- 347.8 g/mol
- Monoisotopic mass
- 347.1288213
Names & identifiers
- Preferred name
- 6a-alpha-Aporphin-1-ol, 2,11-dimethoxy-, hydrochloride
- IUPAC
- (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol chloride
Names & synonyms
Isothebaine hydrochloride2,11-Dimethoxy-6a-alpha-aporphin-1-ol hydrochloride6a-alpha-APORPHIN-1-OL, 2,11-DIMETHOXY-, HYDROCHLORIDE4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,11-dimethoxy-6-methyl-, HCl, (S)-25650-97-9RefChem:309446
Database identifiers
- CAS
25650-97-9- PubChem CID
- 33131
Properties
Computed structural properties
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 431
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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