1-ethyl-2-methyl-3-[2,3,5,6-tetrakis(fluoranyl)pyridin-4-yl]benzimidazol-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-ethyl-2-methyl-3-[2,3,5,6-tetrakis(fluoranyl)pyridin-4-yl]benzimidazol-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-ethyl-2-methyl-3-(2,3,5,6-tetrafluoro-4-pyridyl)benzimidazol-1-ium; 4-methylbenzenesulfonate CAS Name: 1-ethyl-2-methyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)benzimidazol-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-ethyl-2-methyl-3-(2,3,5,6-tetrafluoropyridin-4-yl)benzimidazol-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-ethyl-2-methyl-3-(2,3,5,6-tetrafluoro-4-pyridyl)benzimidazol-1-ium tosylate Formula: C22H19F4N3O3S MolecularWeight: 481.463173

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=CC=CC=C21)C3=C(C(=NC(=C3F)F)F)F)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(N(C2=CC=CC=C21)C3=C(C(=NC(=C3F)F)F)F)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C15H12F4N3.C7H8O3S/c1-3-21-8(2)22(10-7-5-4-6-9(10)21)13-11(16)14(18)20-15(19)12(13)17;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1