Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(carboxymethyl)-, chloride, methyl ester
Basic information
- CAS
52171-87-6- Standard SMILES
COC(=O)C[N+]1(C/C=C/Cc2ccccc2Br)CCCCC1.[Cl-]- InChIKey
WVMGMEDIUKWTQH-HAAWTFQLSA-M- Molecular formula
- C18H25BrClNO2
- Average molar mass
- 402.8 g/mol
- Monoisotopic mass
- 401.07572
Names & identifiers
- Preferred name
- Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(carboxymethyl)-, chloride, methyl ester
- IUPAC
- methyl 2-[1-[(E)-4-(2-bromophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
Names & synonyms
Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(carboxymethyl)-, chloride, methyl ester52171-87-6RefChem:10963121-(4-(o-Bromophenyl)-2-butenyl)-1-(methoxycarbonylmethyl)piperidinium chloride
Database identifiers
- CAS
52171-87-6- PubChem CID
- 6445936
Properties
Computed structural properties
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 377
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Compound notes
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