Basic information
- CAS
63717-13-5- Standard SMILES
C=CC1C[N+]2(CCC)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Cl-]- InChIKey
WWMPOSZANYFKNP-XJXJHPFJSA-M- Molecular formula
- C23H31ClN2O2
- Average molar mass
- 403 g/mol
- Monoisotopic mass
- 402.2074059
Names & identifiers
- Preferred name
- 9-Hydroxy-6'-methoxy-1-propylcinchonan-1-ium chloride
- IUPAC
- (S)-[(2R)-5-ethenyl-1-propyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
Names & synonyms
63717-13-5DTXSID909801409-Hydroxy-6'-methoxy-1-propylcinchonan-1-ium chlorideRefChem:1074998DTXCID601407419Quinine, n-propyl chlorideQuinine propyl chloride(1xi,3xi,9S)-9-Hydroxy-6'-methoxy-1-propylcinchonan-1-ium chloride
Database identifiers
- CAS
63717-13-5- PubChem CID
- 44642
- DTXSID
DTXSID90980140
Properties
Computed structural properties
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 527
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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