Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide
Basic information
- CAS
18729-31-2- Standard SMILES
CCOC(=O)C1(c2ccccc2)CC[NH+](CCOc2ccccc2)CC1.[Br-]- InChIKey
PKYPVIJHPYKGNV-UHFFFAOYSA-N- Molecular formula
- C22H28BrNO3
- Average molar mass
- 434.4 g/mol
- Monoisotopic mass
- 433.12526
Names & identifiers
- Preferred name
- Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide
- IUPAC
- ethyl 1-(2-phenoxyethyl)-4-phenylpiperidin-1-ium-4-carboxylate bromide
Names & synonyms
18729-31-2ISONIPECOTIC ACID, 1-(2-PHENOXYETHYL)-4-PHENYL-, ETHYL ESTER, HYDROBROMIDERefChem:10876381-(2-Phenoxyethyl)-4-phenylisonipecotic acid ethyl ester hydrobromideTA 27
Database identifiers
- CAS
18729-31-2- PubChem CID
- 29235
Properties
Computed structural properties
- Topological polar surface area
- 40 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 419
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