1-(1H-benzimidazol-2-yl)-4-methoxy-5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-thione; methanesulfonate

Systemtic Name: 1-(1H-benzimidazol-2-yl)-4-methoxy-5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-thione; methanesulfonate Openeye Name: 1-(1H-benzimidazol-2-yl)-4-methoxy-5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-thione; methanesulfonate CAS Name: 1-(1H-benzimidazol-2-yl)-4-methoxy-5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-thione; methanesulfonate IUPAC Name: 1-(1H-benzimidazol-2-yl)-4-methoxy-5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-thione; methanesulfonate Traditional Name: 1-(1H-benzimidazol-2-yl)-4-methoxy-5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-thione mesylate Formula: C17H18F3N3O4S2 MolecularWeight: 449.46773

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C([NH+](C(=S)C(=C1OC)C(F)(F)F)C2=NC3=CC=CC=C3N2)C.CS(=O)(=O)[O-]

Isomeric SMILES

CC1=C([NH+](C(=S)C(=C1OC)C(F)(F)F)C2=NC3=CC=CC=C3N2)C.CS(=O)(=O)[O-]

InChI

InChI=1S/C16H14F3N3OS.CH4O3S/c1-8-9(2)22(14(24)12(13(8)23-3)16(17,18)19)15-20-10-6-4-5-7-11(10)21-15;1-5(2,3)4/h4-7H,1-3H3,(H,20,21);1H3,(H,2,3,4)