4-methylbenzenesulfonate; 1-methyl-3-[(3-methylbenzimidazol-3-ium-1-yl)methyl]benzimidazol-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-3-[(3-methylbenzimidazol-3-ium-1-yl)methyl]benzimidazol-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-methyl-3-[(3-methylbenzimidazol-3-ium-1-yl)methyl]benzimidazol-1-ium CAS Name: 4-methylbenzenesulfonate; 1-methyl-3-[(3-methyl-1-benzimidazol-3-iumyl)methyl]benzimidazol-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-3-[(3-methylbenzimidazol-3-ium-1-yl)methyl]benzimidazol-1-ium Traditional Name: 1-methyl-3-[(3-methylbenzimidazol-3-ium-1-yl)methyl]benzimidazol-1-ium ditosylate Formula: C31H32N4O6S2 MolecularWeight: 620.73898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C2=CC=CC=C21)CN3C=[N+](C4=CC=CC=C43)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C2=CC=CC=C21)CN3C=[N+](C4=CC=CC=C43)C

InChI

InChI=1S/C17H18N4.2C7H8O3S/c1-18-11-20(16-9-5-3-7-14(16)18)13-21-12-19(2)15-8-4-6-10-17(15)21;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2