1-[1-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(1-methylpyridin-1-ium-4-yl)propyl]benzotriazole; 4-methylbenzenesulfonate

Systemtic Name: 1-[1-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(1-methylpyridin-1-ium-4-yl)propyl]benzotriazole; 4-methylbenzenesulfonate Openeye Name: 1-[1-(benzotriazol-1-yl)-3-(1-methylpyridin-1-ium-4-yl)-1-(p-tolyl)propyl]benzotriazole; 4-methylbenzenesulfonate CAS Name: 1-[1-(1-benzotriazolyl)-1-(4-methylphenyl)-3-(1-methyl-4-pyridin-1-iumyl)propyl]benzotriazole; 4-methylbenzenesulfonate IUPAC Name: 1-[1-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(1-methylpyridin-1-ium-4-yl)propyl]benzotriazole; 4-methylbenzenesulfonate Traditional Name: 1-[1-(benzotriazol-1-yl)-3-(1-methylpyridin-1-ium-4-yl)-1-(p-tolyl)propyl]benzotriazole tosylate Formula: C35H33N7O3S MolecularWeight: 631.74662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CCC2=CC=[N+](C=C2)C)(N3C4=CC=CC=C4N=N3)N5C6=CC=CC=C6N=N5.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(CCC2=CC=[N+](C=C2)C)(N3C4=CC=CC=C4N=N3)N5C6=CC=CC=C6N=N5.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C28H26N7.C7H8O3S/c1-21-11-13-23(14-12-21)28(18-15-22-16-19-33(2)20-17-22,34-26-9-5-3-7-24(26)29-31-34)35-27-10-6-4-8-25(27)30-32-35;1-6-2-4-7(5-3-6)11(8,9)10/h3-14,16-17,19-20H,15,18H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1