4-(4-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide

Systemtic Name: 4-(4-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Openeye Name: N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-4-(p-tolylsulfanyl)benzamide CAS Name: 4-[(4-methylphenyl)thio]-N-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzamide IUPAC Name: 4-(4-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide Traditional Name: N-(4-methylpiperazin-4-ium-1-yl)-3-nitro-4-(p-tolylthio)benzamide Formula: C19H23N4O3S+ MolecularWeight: 387.47592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NN3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NN3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C19H22N4O3S/c1-14-3-6-16(7-4-14)27-18-8-5-15(13-17(18)23(25)26)19(24)20-22-11-9-21(2)10-12-22/h3-8,13H,9-12H2,1-2H3,(H,20,24)/p+1