N-Methylcocaine cation
Basic information
- CAS
133097-15-1- Standard SMILES
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N+]2(C)C- InChIKey
NRJDVMYLISHSNW-XUWVNRHRSA-N- Molecular formula
- C18H24NO4+
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.17053325
Names & identifiers
- Preferred name
- N-Methylcocaine cation
- IUPAC
- methyl (1R,2R,3S,5S)-3-benzoyloxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
Names & synonyms
N-Methylcocaine cationUNII-H0DEE7N3J2H0DEE7N3J2133097-15-18-Azoniabicyclo(3.2.1)octane, 3-(benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-, (1R-(exo,exo))-Q27279406
Database identifiers
- CAS
133097-15-1- PubChem CID
- 83829
- UNII
- H0DEE7N3J2
- Nikkaji
- J473.356H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 1
- Complexity
- 470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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