[2-[di(propan-2-yl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[di(propan-2-yl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(diisopropylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(diisopropylamino)-2-keto-ethyl] ester Formula: C21H31N3O5 MolecularWeight: 405.48794

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(C(C)C)C(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)N(C(C)C)C(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C21H31N3O5/c1-15(2)23(16(3)4)20(25)14-29-21(26)17-9-10-18(19(13-17)24(27)28)22-11-7-5-6-8-12-22/h9-10,13,15-16H,5-8,11-12,14H2,1-4H3