Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, octyl ester
Basic information
- CAS
62988-51-6- Standard SMILES
CCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]- InChIKey
CXSNFPIZQMKFJO-BVXBIMGVSA-M- Molecular formula
- C26H41Cl2NO2
- Average molar mass
- 470.5 g/mol
- Monoisotopic mass
- 469.2514349
Names & identifiers
- Preferred name
- Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, octyl ester
- IUPAC
- octyl 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, octyl ester62988-51-6RefChem:10963231-(3-(o-Chlorobenzyl)-2-butenyl)-1-(octyloxycarbonylmethyl)piperidinium chloride
Database identifiers
- CAS
62988-51-6- PubChem CID
- 6446595
Properties
Computed structural properties
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 513
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