Piperidinium, 1-(carboxymethyl)-1-(3-(p-methylbenzyl)-2-butenyl)-, chloride, ethyl ester

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Basic information

CAS: 52171-91-2
Standard SMILES: CCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.[Cl-]
InChIKey: SLPLUTBNVSMEMA-NNTHFVATSA-M
Molecular formula: C21H32ClNO2
Average molar mass: 365.9 g/mol
Monoisotopic mass: 365.212157

Names & identifiers

Preferred name: Piperidinium, 1-(carboxymethyl)-1-(3-(p-methylbenzyl)-2-butenyl)-, chloride, ethyl ester
IUPAC: ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride

Names & synonyms

Piperidinium, 1-(carboxymethyl)-1-(3-(p-methylbenzyl)-2-butenyl)-, chloride, ethyl ester52171-91-2RefChem:10963281-(Ethoxycarbonylmethyl)-1-(3-(p-methylbenzyl)-2-butenyl)piperidinium chloride

Database identifiers

CAS: 52171-91-2
PubChem CID: 6445944

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 416

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Compound notes

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