Basic information
- CAS
63717-08-8- Standard SMILES
C=CC1C[N+]2(CCCCCC)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.[Br-]- InChIKey
HHVSGZJTRORQKO-RRAKKABASA-M- Molecular formula
- C26H37BrN2O2
- Average molar mass
- 489.5 g/mol
- Monoisotopic mass
- 488.20384
Names & identifiers
- Preferred name
- 1-Hexyl-9-hydroxy-6'-methoxycinchonan-1-ium bromide
- IUPAC
- (S)-[(2R)-5-ethenyl-1-hexyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
Names & synonyms
63717-08-8DTXSID409801351-Hexyl-9-hydroxy-6'-methoxycinchonan-1-ium bromideRefChem:1055558DTXCID101407414Quinine, hexylbromideQuinine hexylbromideHexane, 1-bromo-, compd with (8alpha,9R)-6'-methoxycinchonan-9-ol (1:1)Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, compd with 1-bromohexane (1:1)(1xi,3xi,9S)-1-Hexyl-9-hydroxy-6'-methoxycinchonan-1-ium bromide
Database identifiers
- CAS
63717-08-8- PubChem CID
- 44632
- DTXSID
DTXSID40980135
Properties
Computed structural properties
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 569
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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