2-[(3-{4-[Benzyl(ethyl)amino]phenyl}-2-cyanoprop-2-enoyl)oxy]-N,N,N-trimethylethan-1-aminium

HCID 166168

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Basic information

CAS: 83950-15-6
Standard SMILES: CCN(Cc1ccccc1)c1ccc(C=C(C#N)C(=O)OCC[N+](C)(C)C)cc1
InChIKey: OLJQWNLOIRXBBG-UHFFFAOYSA-N
Molecular formula: C24H30N3O2+
Average molar mass: 392.5 g/mol
Monoisotopic mass: 392.23380221

Names & identifiers

Preferred name: 2-[(3-{4-[Benzyl(ethyl)amino]phenyl}-2-cyanoprop-2-enoyl)oxy]-N,N,N-trimethylethan-1-aminium
IUPAC: 2-[3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium

Names & synonyms

DTXSID108680122-[(3-{4-[Benzyl(ethyl)amino]phenyl}-2-cyanoprop-2-enoyl)oxy]-N,N,N-trimethylethan-1-aminium2-[[2-Cyano-3-[4-[ethyl(phenylmethyl)amino]phenyl]-1-oxo-2-propen-1-yl]oxy]-N,N,N-trimethylethanaminium83950-15-6

Database identifiers

CAS: 83950-15-6
PubChem CID: 166168
DTXSID: DTXSID10868012

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 53.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 10
Heavy atoms: 29
Formal charge: 1
Complexity: 585

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