Apoquinine, hydroxyethyl-, dihydrochloride
Basic information
- CAS
5414-52-8- Standard SMILES
C/C=C1\CN2CCC1CC2C(O)(CCO)c1ccnc2ccc(O)cc12.Cl.Cl- InChIKey
PCMFUMTXXSUFNN-SQAJFTEPSA-N- Molecular formula
- C21H28Cl2N2O3
- Average molar mass
- 427.4 g/mol
- Monoisotopic mass
- 426.1476981
Names & identifiers
- Preferred name
- Apoquinine, hydroxyethyl-, dihydrochloride
- IUPAC
- 1-[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-hydroxyquinolin-4-yl)propane-1,3-diol;dihydrochloride
Names & synonyms
Apoquinine, hydroxyethyl-, dihydrochlorideRefChem:1077148Hydroxyethylapoquinine dihydrochlorideHydroxyethylapocupreine dihydrochloride
Database identifiers
- CAS
5414-52-8- PubChem CID
- 6437576
Properties
Computed structural properties
- Topological polar surface area
- 76.8 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 539
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Compound notes
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