methylbenzene; 1-methyl-2-methylsulfanyl-6-sulfonyl-benzimidazol-1-ium; sulfate

Systemtic Name: methylbenzene; 1-methyl-2-methylsulfanyl-6-sulfonyl-benzimidazol-1-ium; sulfate Openeye Name: 1-methyl-2-methylsulfanyl-6-sulfonyl-benzimidazol-1-ium; toluene; sulfate CAS Name: 1-methyl-2-(methylthio)-6-sulfonylbenzimidazol-1-ium; toluene; sulfate IUPAC Name: 1-methyl-2-methylsulfanyl-6-sulfonylbenzimidazol-1-ium; toluene; sulfate Traditional Name: 1-methyl-2-(methylthio)-6-sulfonyl-benzimidazol-1-ium; toluene; sulfate Formula: C25H26N4O8S5 MolecularWeight: 670.82094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1.C[N+]1=C(N=C2C1=CC(=S(=O)=O)C=C2)SC.C[N+]1=C(N=C2C1=CC(=S(=O)=O)C=C2)SC.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1.C[N+]1=C(N=C2C1=CC(=S(=O)=O)C=C2)SC.C[N+]1=C(N=C2C1=CC(=S(=O)=O)C=C2)SC.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C9H9N2O2S2.C7H8.H2O4S/c2*1-11-8-5-6(15(12)13)3-4-7(8)10-9(11)14-2;1-7-5-3-2-4-6-7;1-5(2,3)4/h2*3-5H,1-2H3;2-6H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2