Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, methyl ester

HCID 6446583

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Basic information

CAS: 62988-45-8
Standard SMILES: COC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIKey: HZWILTYSPWPTCY-QFHYWFJHSA-M
Molecular formula: C19H27Cl2NO2
Average molar mass: 372.3 g/mol
Monoisotopic mass: 371.1418845

Names & identifiers

Preferred name: Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, methyl ester
IUPAC: methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

Names & synonyms

Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, methyl ester62988-45-8RefChem:10963211-(3-(o-Chlorobenzyl)-2-butenyl)-1-(methoxycarbonylmethyl)piperidinium chloride

Database identifiers

CAS: 62988-45-8
PubChem CID: 6446583

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 416

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