4-methylbenzenesulfonate; (4E)-1-phenyl-4-(2-pyridin-1-ium-1-ylethylidene)-6,7-dihydro-5H-indazole

Systemtic Name: 4-methylbenzenesulfonate; (4E)-1-phenyl-4-(2-pyridin-1-ium-1-ylethylidene)-6,7-dihydro-5H-indazole Openeye Name: 4-methylbenzenesulfonate; (4E)-1-phenyl-4-(2-pyridin-1-ium-1-ylethylidene)-6,7-dihydro-5H-indazole CAS Name: 4-methylbenzenesulfonate; (4E)-1-phenyl-4-[2-(1-pyridin-1-iumyl)ethylidene]-6,7-dihydro-5H-indazole IUPAC Name: 4-methylbenzenesulfonate; (4E)-1-phenyl-4-(2-pyridin-1-ium-1-ylethylidene)-6,7-dihydro-5H-indazole Traditional Name: (4E)-1-phenyl-4-(2-pyridin-1-ium-1-ylethylidene)-6,7-dihydro-5H-indazole tosylate Formula: C27H27N3O3S MolecularWeight: 473.58658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC(=CC[N+]2=CC=CC=C2)C3=C(C1)N(N=C3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C/C(=C\C[N+]2=CC=CC=C2)/C3=C(C1)N(N=C3)C4=CC=CC=C4

InChI

InChI=1S/C20H20N3.C7H8O3S/c1-3-9-18(10-4-1)23-20-11-7-8-17(19(20)16-21-23)12-15-22-13-5-2-6-14-22;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9-10,12-14,16H,7-8,11,15H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-12+;