(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitro-phenyl)propanamide

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C(C)[NH+]2CCN(CC2)C3=CC=CC=C3OC

Isomeric SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=CC=CC=C3OC

InChI

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