methyl (3S)-3-(azepan-1-ium-1-yl)-4-[(4-methoxy-2-nitro-phenyl)amino]-4-oxidanylidene-butanoate

Systemtic Name: methyl (3S)-3-(azepan-1-ium-1-yl)-4-[(4-methoxy-2-nitro-phenyl)amino]-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-3-(azepan-1-ium-1-yl)-4-(4-methoxy-2-nitro-anilino)-4-oxo-butanoate CAS Name: (3S)-3-(1-azepan-1-iumyl)-4-(4-methoxy-2-nitroanilino)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-3-(azepan-1-ium-1-yl)-4-(4-methoxy-2-nitroanilino)-4-oxobutanoate Traditional Name: (3S)-3-(azepan-1-ium-1-yl)-4-keto-4-(4-methoxy-2-nitro-anilino)butyric acid methyl ester Formula: C18H26N3O6+ MolecularWeight: 380.41554

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)NC(=O)C(CC(=O)OC)[NH+]2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=C(C=C1)NC(=O)[C@H](CC(=O)OC)[NH+]2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C18H25N3O6/c1-26-13-7-8-14(15(11-13)21(24)25)19-18(23)16(12-17(22)27-2)20-9-5-3-4-6-10-20/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H,19,23)/p+1/t16-/m0/s1