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

Systemtic Name: [2-(3-methoxypropylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(3-methoxypropylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(3-methoxypropylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methoxypropylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(3-methoxypropylamino)ethyl] ester Formula: C19H27N3O6 MolecularWeight: 393.43418

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27N3O6/c1-27-12-6-9-20-18(23)14-28-19(24)15-7-8-16(17(13-15)22(25)26)21-10-4-2-3-5-11-21/h7-8,13H,2-6,9-12,14H2,1H3,(H,20,23)