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

HCID 6446587

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Basic information

CAS: 62988-47-0
Standard SMILES: CCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIKey: FTNRFTOOYFTAPG-NWBUNABESA-M
Molecular formula: C21H31Cl2NO2
Average molar mass: 400.4 g/mol
Monoisotopic mass: 399.1731846

Names & identifiers

Preferred name: Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, propyl ester
IUPAC: propyl 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, propyl ester62988-47-0RefChem:10963251-(3-(o-Chlorobenzyl)-2-butenyl)-1-(propoxycarbonylmethyl)piperidinium chloride

Database identifiers

CAS: 62988-47-0
PubChem CID: 6446587

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 26
Formal charge: 0
Complexity: 443

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