3-({2-Cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl}oxy)-N-[2-({2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl}oxy)ethyl]-N,N-dimethylpropan-1-aminium

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Basic information

CAS: 770661-17-1
Standard SMILES: CCN(CC)c1ccc(C=C(C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(C#N)=Cc2ccc(N(CC)CC)cc2)cc1
InChIKey: LOIBKNKBFZKAQY-UHFFFAOYSA-N
Molecular formula: C35H46N5O4+
Average molar mass: 600.8 g/mol
Monoisotopic mass: 600.35497997

Names & identifiers

Preferred name: 3-({2-Cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl}oxy)-N-[2-({2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl}oxy)ethyl]-N,N-dimethylpropan-1-aminium
IUPAC: 2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium

Names & synonyms

DTXSID808684683-({2-Cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl}oxy)-N-[2-({2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl}oxy)ethyl]-N,N-dimethylpropan-1-aminium3-[[2-Cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-N,N-dimethyl-1-propanaminium770661-17-1

Database identifiers

CAS: 770661-17-1
PubChem CID: 166503
DTXSID: DTXSID80868468

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 107 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 19
Heavy atoms: 44
Formal charge: 1
Complexity: 1,060

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Compound notes

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