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

Systemtic Name: methyl (3S)-3-(azepan-1-ium-1-yl)-4-[(2-nitrophenyl)amino]-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-3-(azepan-1-ium-1-yl)-4-(2-nitroanilino)-4-oxo-butanoate CAS Name: (3S)-3-(1-azepan-1-iumyl)-4-(2-nitroanilino)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-3-(azepan-1-ium-1-yl)-4-(2-nitroanilino)-4-oxobutanoate Traditional Name: (3S)-3-(azepan-1-ium-1-yl)-4-keto-4-(2-nitroanilino)butyric acid methyl ester Formula: C17H24N3O5+ MolecularWeight: 350.38956

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCCCCC2

Isomeric SMILES

COC(=O)C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCCCCC2

InChI

InChI=1S/C17H23N3O5/c1-25-16(21)12-15(19-10-6-2-3-7-11-19)17(22)18-13-8-4-5-9-14(13)20(23)24/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,18,22)/p+1/t15-/m0/s1