[(E)-4-(dimethylaminomethyl)-1-phenyl-non-1-en-3-yl] 4-nitrobenzoate hydrochloride

Systemtic Name: [(E)-4-(dimethylaminomethyl)-1-phenyl-non-1-en-3-yl] 4-nitrobenzoate hydrochloride Openeye Name: [2-(dimethylaminomethyl)-1-[(E)-styryl]heptyl] 4-nitrobenzoate hydrochloride CAS Name: 4-nitrobenzoic acid [(E)-4-(dimethylaminomethyl)-1-phenylnon-1-en-3-yl] ester hydrochloride IUPAC Name: [(E)-4-(dimethylaminomethyl)-1-phenylnon-1-en-3-yl] 4-nitrobenzoate hydrochloride Traditional Name: 4-nitrobenzoic acid [(E)-1-[1-(dimethylaminomethyl)hexyl]-3-phenyl-allyl] ester hydrochloride Formula: C25H33ClN2O4 MolecularWeight: 460.99352

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CN(C)C)C(C=CC1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-].Cl

Isomeric SMILES

CCCCCC(CN(C)C)C(/C=C/C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-].Cl

InChI

InChI=1S/C25H32N2O4.ClH/c1-4-5-7-12-22(19-26(2)3)24(18-13-20-10-8-6-9-11-20)31-25(28)21-14-16-23(17-15-21)27(29)30;/h6,8-11,13-18,22,24H,4-5,7,12,19H2,1-3H3;1H/b18-13+;