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

HCID 6446597

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Basic information

CAS: 62988-52-7
Standard SMILES: CCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIKey: MIUORJSUZFFXLG-HRKWZSCTSA-M
Molecular formula: C27H43Cl2NO2
Average molar mass: 484.5 g/mol
Monoisotopic mass: 483.267085

Names & identifiers

Preferred name: Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, nonyl ester
IUPAC: nonyl 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, nonyl ester62988-52-7RefChem:10963221-(3-(o-Chlorobenzyl)-2-butenyl)-1-(nonyloxycarbonylmethyl)piperidinium chloride

Database identifiers

CAS: 62988-52-7
PubChem CID: 6446597

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 15
Heavy atoms: 32
Formal charge: 0
Complexity: 527

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