Basic information
- CAS
744138-89-4- Standard SMILES
CCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1- InChIKey
BVAVJZIACKCFTI-UHFFFAOYSA-N- Molecular formula
- C26H38NO3+
- Average molar mass
- 412.6 g/mol
- Monoisotopic mass
- 412.28516907
Names & identifiers
- Preferred name
- (2-Hydroxyethyl)dimethyloctylammonium, benzilate ester
- IUPAC
- 2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-octylazanium
Names & synonyms
octibenzoniumUNII-TQ799E6OAQ(2-Hydroxyethyl)dimethyloctylammonium, benzilate esterTQ799E6OAQ744138-89-41-Octanaminium, N-(2-((hydroxydiphenylacetyl)oxy)ethyl)-N,N-dimethyl-OCTIBENZONIUM IONOCTIBENZONIUM CATIONDTXSID80225411Q27290144N-(2-{[Hydroxydi(phenyl)acetyl]oxy}ethyl)-N,N-dimethyloctan-1-aminium
Database identifiers
- CAS
744138-89-4- PubChem CID
- 34047
- DTXSID
DTXSID80225411- UNII
- TQ799E6OAQ
- Nikkaji
- J215.936H
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 30
- Formal charge
- 1
- Complexity
- 461
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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