N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-N-[(4-methylsulfanylphenyl)methyl]-3-nitro-benzamide

Systemtic Name: N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-N-[(4-methylsulfanylphenyl)methyl]-3-nitro-benzamide Openeye Name: N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-N-[(4-methylsulfanylphenyl)methyl]-3-nitro-benzamide CAS Name: N-methyl-4-(4-methyl-1-piperazin-4-iumyl)-N-[[4-(methylthio)phenyl]methyl]-3-nitrobenzamide IUPAC Name: N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-N-[(4-methylsulfanylphenyl)methyl]-3-nitrobenzamide Traditional Name: N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-N-[4-(methylthio)benzyl]-3-nitro-benzamide Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)N(C)CC3=CC=C(C=C3)SC)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)N(C)CC3=CC=C(C=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O3S/c1-22-10-12-24(13-11-22)19-9-6-17(14-20(19)25(27)28)21(26)23(2)15-16-4-7-18(29-3)8-5-16/h4-9,14H,10-13,15H2,1-3H3/p+1