Basic information
- CAS
63717-06-6- Standard SMILES
C=CC1C[N+]2(CCCC)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Cl-]- InChIKey
DMNGQHXPFKCWOC-HPABIPFQSA-M- Molecular formula
- C24H33ClN2O2
- Average molar mass
- 417 g/mol
- Monoisotopic mass
- 416.223056
Names & identifiers
- Preferred name
- 1-Butyl-9-hydroxy-6'-methoxycinchonan-1-ium chloride
- IUPAC
- (S)-[(2R)-1-butyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
Names & synonyms
63717-06-6DTXSID209801331-Butyl-9-hydroxy-6'-methoxycinchonan-1-ium chlorideRefChem:1055186DTXCID701407412Quinine, n-butylchlorideQuinine butylchloride(1xi,3xi,9S)-1-Butyl-9-hydroxy-6'-methoxycinchonan-1-ium chloride
Database identifiers
- CAS
63717-06-6- PubChem CID
- 44628
- DTXSID
DTXSID20980133
Properties
Computed structural properties
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 541
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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