Basic information
- CAS
14170-92-4- Standard SMILES
CCOC(=O)C1(c2ccccc2)CC[NH+](CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.[Cl-]- InChIKey
WQKFEWLSHCXLMY-UHFFFAOYSA-N- Molecular formula
- C30H34ClNO5
- Average molar mass
- 524 g/mol
- Monoisotopic mass
- 523.2125509
Names & identifiers
- Preferred name
- Isonipecotic acid, 1-(2-hydroxyethyl)-4-phenyl-, ethyl ester, benzilate (ester), hydrochloride
- IUPAC
- ethyl 1-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-4-phenylpiperidin-1-ium-4-carboxylate chloride
Names & synonyms
1-(2-Hydroxyethyl)-4-phenylisonipecotic acid ethyl ester benzilate (ester) hydrochloride4-Piperidinecarboxylic acid, 1-(2-hydroxyethyl)-4-phenyl-, ethyl ester, benzilate HClIsonipecotic acid, 1-(2-hydroxyethyl)-4-phenyl-, ethyl ester, benzilate (ester), hydrochloride14170-92-4RefChem:349729
Database identifiers
- CAS
14170-92-4- PubChem CID
- 26527
Properties
Computed structural properties
- Topological polar surface area
- 77.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 680
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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