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

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Basic information

CAS: 62988-50-5
Standard SMILES: CCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIKey: PDRXYQLQCFBWEJ-WXXHTBLMSA-M
Molecular formula: C25H39Cl2NO2
Average molar mass: 456.5 g/mol
Monoisotopic mass: 455.2357849

Names & identifiers

Preferred name: Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, heptyl ester
IUPAC: heptyl 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, heptyl ester62988-50-5RefChem:1096319Piperidinium, 1-(3-(o-chlorobenzyl)-2-butenyl)-1-(heptyloxycarbonylmethyl)-, chloride1-(3-(o-Chlorobenzyl)-2-butenyl)-1-(heptyloxycarbonylmethyl)piperidinium chloride

Database identifiers

CAS: 62988-50-5
PubChem CID: 6446593

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 13
Heavy atoms: 30
Formal charge: 0
Complexity: 499

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Compound notes

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