Basic information
- CAS
42528-20-1- Standard SMILES
CCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]- InChIKey
DWPWZYAPCGTHCZ-LHSXHHQOSA-M- Molecular formula
- C28H45Cl2NO2
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 497.2827351
Names & identifiers
- Preferred name
- Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, decyl ester
- IUPAC
- decyl 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, decyl ester42528-20-1RefChem:1096317Piperidinium, 1-(3-(o-chlorobenzyl)-2-butenyl)-1-(decyloxycarbonylmethyl)-, chloride1-(3-(o-Chlorobenzyl)-2-butenyl)-1-(decyloxycarbonylmethyl)piperidinium chloride
Database identifiers
- CAS
42528-20-1- PubChem CID
- 6445833
Properties
Computed structural properties
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 16
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 542
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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