4-methylbenzenesulfonate; 4-methyl-1-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium

Systemtic Name: 4-methylbenzenesulfonate; 4-methyl-1-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium Openeye Name: 4-methylbenzenesulfonate; 4-methyl-1-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium CAS Name: 4-methylbenzenesulfonate; 4-methyl-1-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium IUPAC Name: 4-methylbenzenesulfonate; 4-methyl-1-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium Traditional Name: 4-methyl-1-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,2,4-triazol-4-ium ditosylate Formula: C21H26N6O6S2 MolecularWeight: 522.59774

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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(N=C1)CN2C=[N+](C=N2)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(N=C1)CN2C=[N+](C=N2)C

InChI

InChI=1S/C7H12N6.2C7H8O3S/c1-10-3-8-12(5-10)7-13-6-11(2)4-9-13;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2