1-[(4-methylsulfanylphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium

Systemtic Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium CAS Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-[[4-(methylthio)phenyl]methyl]piperazin-4-ium IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-[4-(methylthio)benzyl]piperazin-4-ium Formula: C19H24N3O4S2+ MolecularWeight: 422.54156

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C19H23N3O4S2/c1-27-16-5-3-15(4-6-16)14-20-9-11-21(12-10-20)18-8-7-17(28(2,25)26)13-19(18)22(23)24/h3-8,13H,9-12,14H2,1-2H3/p+1