Basic information
- CAS
40616-91-9- Standard SMILES
CC[NH+](CCCCCCCl)Cc1ccccc1Br.O=C([O-])C(=O)O- InChIKey
ZUFLKUSVKHHTPD-UHFFFAOYSA-N- Molecular formula
- C17H25BrClNO4
- Average molar mass
- 422.7 g/mol
- Monoisotopic mass
- 421.06555
Names & identifiers
- Preferred name
- Benzylamine, o-bromo-N-(6-chlorohexyl)-N-ethyl-, oxalate
- IUPAC
- (2-bromophenyl)methyl-(6-chlorohexyl)-ethylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
BENZYLAMINE, o-BROMO-N-(6-CHLOROHEXYL)-N-ETHYL-, OXALATEo-Bromo-N-(6-chlorohexyl)-N-ethylbenzylamine oxalate40616-91-9DTXSID80193626RefChem:328834DTXCID20116117N-[(2-Bromophenyl)methyl]-6-chloro-N-ethylhexan-1-aminium hydrogen ethanedioate
Database identifiers
- CAS
40616-91-9- PubChem CID
- 38564
- DTXSID
DTXSID80193626
Properties
Computed structural properties
- Topological polar surface area
- 81.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 279
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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