1-(1-methyl-1-prop-2-ynyl-2H-quinolin-1-ium-6-yl)-3-(2-sulfanylethyl)urea; tris(fluoranyl)methanesulfonate

Systemtic Name: 1-(1-methyl-1-prop-2-ynyl-2H-quinolin-1-ium-6-yl)-3-(2-sulfanylethyl)urea; tris(fluoranyl)methanesulfonate Openeye Name: 1-(1-methyl-1-prop-2-ynyl-2H-quinolin-1-ium-6-yl)-3-(2-sulfanylethyl)urea; trifluoromethanesulfonate CAS Name: 1-(2-mercaptoethyl)-3-(1-methyl-1-prop-2-ynyl-2H-quinolin-1-ium-6-yl)urea; trifluoromethanesulfonate IUPAC Name: 1-(1-methyl-1-prop-2-ynyl-2H-quinolin-1-ium-6-yl)-3-(2-sulfanylethyl)urea; trifluoromethanesulfonate Traditional Name: 1-(2-mercaptoethyl)-3-(1-methyl-1-propargyl-2H-quinolin-1-ium-6-yl)urea triflate Formula: C17H20F3N3O4S2 MolecularWeight: 451.48361

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC=CC2=C1C=CC(=C2)NC(=O)NCCS)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1(CC=CC2=C1C=CC(=C2)NC(=O)NCCS)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C16H19N3OS.CHF3O3S/c1-3-9-19(2)10-4-5-13-12-14(6-7-15(13)19)18-16(20)17-8-11-21;2-1(3,4)8(5,6)7/h1,4-7,12H,8-11H2,2H3,(H2-,17,18,20,21);(H,5,6,7)