Basic information
- CAS
40616-90-8- Standard SMILES
CC[NH+](CCCCCBr)Cc1ccccc1Br.O=C([O-])C(=O)O- InChIKey
ROULFTCGDOMXQN-UHFFFAOYSA-N- Molecular formula
- C16H23Br2NO4
- Average molar mass
- 453.2 g/mol
- Monoisotopic mass
- 450.99938
Names & identifiers
- Preferred name
- Benzylamine, o-bromo-N-(5-bromopentyl)-N-ethyl-, oxalate
- IUPAC
- 5-bromopentyl-[(2-bromophenyl)methyl]-ethylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
BENZYLAMINE, o-BROMO-N-(5-BROMOPENTYL)-N-ETHYL-, OXALATEo-Bromo-N-(5-bromopentyl)-N-ethylbenzylamine oxalate40616-90-8DTXSID20193625RefChem:328832DTXCID601161165-Bromo-N-[(2-bromophenyl)methyl]-N-ethylpentan-1-aminium hydrogen ethanedioate
Database identifiers
- CAS
40616-90-8- PubChem CID
- 38562
- DTXSID
DTXSID20193625
Properties
Computed structural properties
- Topological polar surface area
- 81.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 265
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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