Nupharidine
Basic information
- CAS
468-89-3- Standard SMILES
C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](c3ccoc3)[N@@+]2([O-])C1- InChIKey
HISDAJRMKAJROU-PTNZTPPNSA-N- Molecular formula
- C15H23NO2
- Average molar mass
- 249.35 g/mol
- Monoisotopic mass
- 249.17287898
Overview
Nupharidine is a tertiary amine oxide, a quinolizidine alkaloid and a quinolizidine alkaloid fundamental parent.
Names & identifiers
- Preferred name
- Nupharidine
- IUPAC
- (1R,4S,5R,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium
- English name
- (1R,9aα)-Octahydro-4β-(3-furyl)-1,7β-dimethyl-2H-quinolizine 5α-oxide
- Molecular formula
- C15H23NO2
- Molecular weight
- 249.35
Names & synonyms
nupharidine(+)-NupharidineNupharidine [MI]UNII-1XQ28IQ8WA1XQ28IQ8WACHEBI:36285(1R,4S,5R,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-iumDTXSID60429536RefChem:166968DTXCID50380369Nupharidine, (+)-468-89-3
Show more names
(1R,9aα)-Octahydro-4β-(3-furyl)-1,7β-dimethyl-2H-quinolizine 5α-oxide
(1R,4S,5R,7S,9aS)-4-(3-Furanyl)octahydro-1,7-dimethyl-2H-quinolizine 5-oxide2H-Quinolizine, 4-(3-furanyl)octahydro-1,7-dimethyl-, 5-oxide, (1R,4S,5R,7S,9aS)-SCHEMBL432812CHEMBL435229NS00094761C17463Q27116772
Database identifiers
- CAS
468-89-3- PubChem CID
- 9548786
- DTXSID
DTXSID60429536- ChEMBL
CHEMBL203844、CHEMBL435229- ChEBI
CHEBI:36285- UNII
- 1XQ28IQ8WA
- Nikkaji
- J12.023E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 31.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Melting point
- 221 ° · 221°
- alpha
- 15 ° · D +15°
- Boiling point
- 127 · 127-128 °C(Press: 2.5 Torr)
- pka
- 5.12 · 5.12±0.70(Predicted)
- FDA UNII
- 1 XQ28IQ8WA · 1XQ28IQ8WA
Chemistry & industry
Additional notes
DefinitionChEBI: Nupharidine is a quinolizidine alkaloid fundamental parent, a quinolizidine alkaloid and a tertiary amine oxide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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