Basic information
- CAS
64140-44-9- Standard SMILES
O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc[n+]([O-])c1- InChIKey
MRJWLNMHQYXDKI-UHFFFAOYSA-N- Molecular formula
- C17H21NO3
- Average molar mass
- 287.35 g/mol
- Monoisotopic mass
- 287.15214353
Names & identifiers
- Preferred name
- 1-Adamantylmethyl nicotinate N-oxide
- IUPAC
- 1-adamantylmethyl 1-oxidopyridin-1-ium-3-carboxylate
Names & synonyms
64140-44-91-Adamantylmethyl nicotinate N-oxideNicotinic acid, 1-adamantylmethyl ester, N-oxideDTXSID60214348(Adamantan-1-yl)methyl 1-oxo-1lambda~5~-pyridine-3-carboxylate
Database identifiers
- CAS
64140-44-9- PubChem CID
- 64460
- DTXSID
DTXSID60214348- Nikkaji
- J68.286A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 381
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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