Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, pentyl ester
Basic information
- CAS
49806-94-2- Standard SMILES
CCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]- InChIKey
HNEARWWQZBUUGT-UNLLECTCSA-M- Molecular formula
- C23H36ClNO2
- Average molar mass
- 394 g/mol
- Monoisotopic mass
- 393.2434571
Names & identifiers
- Preferred name
- Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, pentyl ester
- IUPAC
- pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
Names & synonyms
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, pentyl ester49806-94-2RefChem:10963011-(3-Benzyl-2-butenyl)-1-(pentoxycarbonylmethyl)piperidinium chloride
Database identifiers
- CAS
49806-94-2- PubChem CID
- 6444862
Properties
Computed structural properties
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 431
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Compound notes
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