1-methyl-4-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]sulfonyl-piperazin-1-ium

Systemtic Name: 1-methyl-4-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-methyl-4-[3-nitro-4-(p-tolylsulfanyl)phenyl]sulfonyl-piperazin-1-ium CAS Name: 1-methyl-4-[4-[(4-methylphenyl)thio]-3-nitrophenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-methyl-4-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]sulfonylpiperazin-1-ium Traditional Name: 1-methyl-4-[3-nitro-4-(p-tolylthio)phenyl]sulfonyl-piperazin-1-ium Formula: C18H22N3O4S2+ MolecularWeight: 408.51498

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O4S2/c1-14-3-5-15(6-4-14)26-18-8-7-16(13-17(18)21(22)23)27(24,25)20-11-9-19(2)10-12-20/h3-8,13H,9-12H2,1-2H3/p+1