Basic information
- CAS
14187-10-1- Standard SMILES
CCOC(=O)C1(c2ccccc2)CC[NH+](CCCN2c3ccccc3CCc3ccccc32)CC1.[Cl-]- InChIKey
BNWXOUZTYWIUBX-UHFFFAOYSA-N- Molecular formula
- C31H37ClN2O2
- Average molar mass
- 505.1 g/mol
- Monoisotopic mass
- 504.2543561
Names & identifiers
- Preferred name
- Isonipecotic acid, 1-(3-(10,11-dihydro-5-dibenz(b,f)azepinyl)propyl)-4-phenyl-, ethyl ester, hydrochloride
- IUPAC
- ethyl 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-phenylpiperidin-1-ium-4-carboxylate chloride
Names & synonyms
14187-10-1Isonipecotic acid, 1-(3-(10,11-dihydro-5-dibenz(b,f)azepinyl)propyl)-4-phenyl-, ethyl ester, hydrochlorideRefChem:349730
Database identifiers
- CAS
14187-10-1- PubChem CID
- 26539
Properties
Computed structural properties
- Topological polar surface area
- 34 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 643
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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