(3S)-1-[2-[methyl-(4-nitrophenyl)amino]-2-oxidanylidene-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[2-[methyl-(4-nitrophenyl)amino]-2-oxidanylidene-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[2-(N-methyl-4-nitro-anilino)-2-oxo-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]-N-phenyl-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[2-keto-2-(N-methyl-4-nitro-anilino)ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide Formula: C21H25N4O4+ MolecularWeight: 397.4476

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)C[NH+]2CCCC(C2)C(=O)NC3=CC=CC=C3

Isomeric SMILES

CN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)C[NH+]2CCC[C@@H](C2)C(=O)NC3=CC=CC=C3

InChI

InChI=1S/C21H24N4O4/c1-23(18-9-11-19(12-10-18)25(28)29)20(26)15-24-13-5-6-16(14-24)21(27)22-17-7-3-2-4-8-17/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,27)/p+1/t16-/m0/s1