(3S)-1-[2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[2-(4,5-dimethyl-2-nitro-anilino)-2-oxo-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-N-phenyl-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[2-(4,5-dimethyl-2-nitro-anilino)-2-keto-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide Formula: C22H27N4O4+ MolecularWeight: 411.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)C[NH+]2CCCC(C2)C(=O)NC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)C[NH+]2CCC[C@@H](C2)C(=O)NC3=CC=CC=C3

InChI

InChI=1S/C22H26N4O4/c1-15-11-19(20(26(29)30)12-16(15)2)24-21(27)14-25-10-6-7-17(13-25)22(28)23-18-8-4-3-5-9-18/h3-5,8-9,11-12,17H,6-7,10,13-14H2,1-2H3,(H,23,28)(H,24,27)/p+1/t17-/m0/s1