2-[4-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methyl]piperazin-4-ium-1-yl]pyrimidine

Systemtic Name: 2-[4-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methyl]piperazin-4-ium-1-yl]pyrimidine Openeye Name: 2-[4-[[3-nitro-4-(p-tolylsulfanyl)phenyl]methyl]piperazin-4-ium-1-yl]pyrimidine CAS Name: 2-[4-[[4-[(4-methylphenyl)thio]-3-nitrophenyl]methyl]-1-piperazin-4-iumyl]pyrimidine IUPAC Name: 2-[4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperazin-4-ium-1-yl]pyrimidine Traditional Name: 2-[4-[3-nitro-4-(p-tolylthio)benzyl]piperazin-4-ium-1-yl]pyrimidine Formula: C22H24N5O2S+ MolecularWeight: 422.52326

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O2S/c1-17-3-6-19(7-4-17)30-21-8-5-18(15-20(21)27(28)29)16-25-11-13-26(14-12-25)22-23-9-2-10-24-22/h2-10,15H,11-14,16H2,1H3/p+1