1-Ethyl-9-hydroxycinchonan-1-ium iodide
Basic information
- CAS
73771-80-9- Standard SMILES
C=CC1C[N+]2(CC)CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[I-]- InChIKey
CIROVDBLKVOBDQ-HNDFRWABSA-M- Molecular formula
- C21H27IN2O
- Average molar mass
- 450.4 g/mol
- Monoisotopic mass
- 450.11681
Names & identifiers
- Preferred name
- 1-Ethyl-9-hydroxycinchonan-1-ium iodide
- IUPAC
- (S)-[(2R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol iodide
Names & synonyms
73771-80-9DTXSID309947011-Ethyl-9-hydroxycinchonan-1-ium iodideRefChem:1055452DTXCID301421733Cinchonidine ethiodide(8-alpha,9R)-9-Hydroxy-ethylcinchonan-1-ium iodideCinchonan-1-ium, 1-ethyl-9-hydroxy-, iodide, (8-alpha,9R)-(1xi,3xi,9S)-1-Ethyl-9-hydroxycinchonan-1-ium iodide
Database identifiers
- CAS
73771-80-9- PubChem CID
- 52441
- DTXSID
DTXSID30994701
Properties
Computed structural properties
- Topological polar surface area
- 33.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 467
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Compound notes
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