(S)-[(2R,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Basic information
- CAS
70116-00-6- Standard SMILES
C=C[C@H]1C[N+]2([O-])CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12- InChIKey
WVDIZKMXQMCCAA-CNWBUJQCSA-N- Molecular formula
- C20H24N2O3
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.17869263
Names & identifiers
- Preferred name
- (S)-[(2R,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
- IUPAC
- (S)-[(2R,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
- English name
- Quinidine N-Oxide
- Molecular formula
- C20H24N2O3
- Molecular weight
- 340.42
Names & synonyms
Quinidine N-oxideDTXSID00990351MFCD18252557AKOS030254470(S)-[(2R,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol(2R,5R)-2-((S)-Hydroxy(6-methoxyquinolin-4-yl)methyl)-5-vinylquinuclidine 1-oxide(5-Ethenyl-1-oxo-1lambda~5~-azabicyclo[2.2.2]octan-2-yl)(6-methoxyquinolin-4-yl)methanol(S)-(6-methoxy-4-quinolyl)-[(2R,5R)-1-oxido-5-vinyl-quinuclidin-1-ium-2-yl]methanol(S)-[(2R,5R)-5-Ethenyl-1-oxo-1lambda~5~-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol(9S)-6'-Methoxy-cinchonan-9-ol 1-Oxide
Database identifiers
- CAS
70116-00-6- PubChem CID
- 50979
- DTXSID
DTXSID00990351
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 501
Physicochemical properties
- Melting point
- 145 · 145-149°C
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO: soluble
- form
- A solid
- pka
- 11.93 · 11.93±0.20(Predicted)
- Stability
- Hygroscopic
- CAS DataBase Reference
- 70116 · 70116-00-6
- FDA UNII
- 0 RV6T22HZ · T0RV6T22HZ
Chemistry & industry
Applications
UsesA Quinidine metabolite.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…