1-[3-(4,5-dicyano-3-methyl-imidazol-3-ium-1-yl)propyl]-3-methyl-imidazol-3-ium-4,5-dicarbonitrile; 4-methylbenzenesulfonate

Systemtic Name: 1-[3-(4,5-dicyano-3-methyl-imidazol-3-ium-1-yl)propyl]-3-methyl-imidazol-3-ium-4,5-dicarbonitrile; 4-methylbenzenesulfonate Openeye Name: 1-[3-(4,5-dicyano-3-methyl-imidazol-3-ium-1-yl)propyl]-3-methyl-imidazol-3-ium-4,5-dicarbonitrile; 4-methylbenzenesulfonate CAS Name: 1-[3-(4,5-dicyano-3-methyl-1-imidazol-3-iumyl)propyl]-3-methylimidazol-3-ium-4,5-dicarbonitrile; 4-methylbenzenesulfonate IUPAC Name: 1-[3-(4,5-dicyano-3-methylimidazol-3-ium-1-yl)propyl]-3-methylimidazol-3-ium-4,5-dicarbonitrile; 4-methylbenzenesulfonate Traditional Name: 1-[3-(4,5-dicyano-3-methyl-imidazol-3-ium-1-yl)propyl]-3-methyl-imidazol-3-ium-4,5-dicarbonitrile ditosylate Formula: C29H28N8O6S2 MolecularWeight: 648.71262

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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(C(=C1C#N)C#N)CCCN2C=[N+](C(=C2C#N)C#N)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(C(=C1C#N)C#N)CCCN2C=[N+](C(=C2C#N)C#N)C

InChI

InChI=1S/C15H14N8.2C7H8O3S/c1-20-10-22(14(8-18)12(20)6-16)4-3-5-23-11-21(2)13(7-17)15(23)9-19;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11H,3-5H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2