N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]-3-nitro-benzamide

Systemtic Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]-3-nitro-benzamide Openeye Name: N-[(1S)-1-methyl-2-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-3-nitro-benzamide CAS Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-1-oxopropan-2-yl]-3-nitrobenzamide IUPAC Name: N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide Traditional Name: N-[(1S)-2-keto-1-methyl-2-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]ethyl]-3-nitro-benzamide Formula: C22H27N4O4+ MolecularWeight: 411.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)C(C)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)[C@H](C)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

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