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

Systemtic Name: methyl (3S)-4-[(4-methyl-2-nitro-phenyl)amino]-3-(4-methylpiperidin-1-ium-1-yl)-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-4-(4-methyl-2-nitro-anilino)-3-(4-methylpiperidin-1-ium-1-yl)-4-oxo-butanoate CAS Name: (3S)-4-(4-methyl-2-nitroanilino)-3-(4-methyl-1-piperidin-1-iumyl)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-4-(4-methyl-2-nitroanilino)-3-(4-methylpiperidin-1-ium-1-yl)-4-oxobutanoate Traditional Name: (3S)-4-keto-4-(4-methyl-2-nitro-anilino)-3-(4-methylpiperidin-1-ium-1-yl)butyric acid methyl ester Formula: C18H26N3O5+ MolecularWeight: 364.41614

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)C(CC(=O)OC)C(=O)NC2=C(C=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CC1CC[NH+](CC1)[C@@H](CC(=O)OC)C(=O)NC2=C(C=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C18H25N3O5/c1-12-6-8-20(9-7-12)16(11-17(22)26-3)18(23)19-14-5-4-13(2)10-15(14)21(24)25/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,19,23)/p+1/t16-/m0/s1