N-[(1S)-1-(2-methylphenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide

Systemtic Name: N-[(1S)-1-(2-methylphenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Openeye Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-[(1S)-1-(o-tolyl)ethyl]benzamide CAS Name: N-[(1S)-1-(2-methylphenyl)ethyl]-4-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzamide IUPAC Name: N-[(1S)-1-(2-methylphenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-[(1S)-1-(o-tolyl)ethyl]benzamide Formula: C21H27N4O3+ MolecularWeight: 383.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(C)NC(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1[C@H](C)NC(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O3/c1-15-6-4-5-7-18(15)16(2)22-21(26)17-8-9-19(20(14-17)25(27)28)24-12-10-23(3)11-13-24/h4-9,14,16H,10-13H2,1-3H3,(H,22,26)/p+1/t16-/m0/s1