[2-(dimethylamino)-2-oxidanylidene-1-phenyl-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(dimethylamino)-2-oxidanylidene-1-phenyl-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(dimethylamino)-2-oxo-1-phenyl-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(dimethylamino)-2-oxo-1-phenylethyl] ester IUPAC Name: [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(dimethylamino)-2-keto-1-phenyl-ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C(C1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN(C)C(=O)C(C1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c1-24(2)22(27)21(17-10-6-5-7-11-17)31-23(28)18-12-13-19(20(16-18)26(29)30)25-14-8-3-4-9-15-25/h5-7,10-13,16,21H,3-4,8-9,14-15H2,1-2H3