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

Systemtic Name: methyl (3S)-4-[(4-methoxy-2-nitro-phenyl)amino]-4-oxidanylidene-3-(4-phenylpiperidin-1-ium-1-yl)butanoate Openeye Name: methyl (3S)-4-(4-methoxy-2-nitro-anilino)-4-oxo-3-(4-phenylpiperidin-1-ium-1-yl)butanoate CAS Name: (3S)-4-(4-methoxy-2-nitroanilino)-4-oxo-3-(4-phenyl-1-piperidin-1-iumyl)butanoic acid methyl ester IUPAC Name: methyl (3S)-4-(4-methoxy-2-nitroanilino)-4-oxo-3-(4-phenylpiperidin-1-ium-1-yl)butanoate Traditional Name: (3S)-4-keto-4-(4-methoxy-2-nitro-anilino)-3-(4-phenylpiperidin-1-ium-1-yl)butyric acid methyl ester Formula: C23H28N3O6+ MolecularWeight: 442.48492

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)NC(=O)C(CC(=O)OC)[NH+]2CCC(CC2)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=C(C=C1)NC(=O)[C@H](CC(=O)OC)[NH+]2CCC(CC2)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O6/c1-31-18-8-9-19(20(14-18)26(29)30)24-23(28)21(15-22(27)32-2)25-12-10-17(11-13-25)16-6-4-3-5-7-16/h3-9,14,17,21H,10-13,15H2,1-2H3,(H,24,28)/p+1/t21-/m0/s1