(2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-nitrophenyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]propionamide Formula: C21H27N4O4+ MolecularWeight: 399.46348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)NC(=O)C(C)[NH+]2CCN(CC2)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)OC)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O4/c1-15-8-9-20(29-3)17(14-15)22-21(26)16(2)23-10-12-24(13-11-23)18-6-4-5-7-19(18)25(27)28/h4-9,14,16H,10-13H2,1-3H3,(H,22,26)/p+1/t16-/m0/s1