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

Systemtic Name: 1-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)-3-(2-sulfanylethyl)urea; tris(fluoranyl)methanesulfonate Openeye Name: 1-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)-3-(2-sulfanylethyl)urea; trifluoromethanesulfonate CAS Name: 1-(2-mercaptoethyl)-3-(2-methyl-1-prop-2-ynyl-6-quinolin-1-iumyl)urea; trifluoromethanesulfonate IUPAC Name: 1-(2-methyl-1-prop-2-ynylquinolin-1-ium-6-yl)-3-(2-sulfanylethyl)urea; trifluoromethanesulfonate Traditional Name: 1-(2-mercaptoethyl)-3-(2-methyl-1-propargyl-quinolin-1-ium-6-yl)urea triflate Formula: C17H18F3N3O4S2 MolecularWeight: 449.46773

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C=C1)C=C(C=C2)NC(=O)NCCS)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=C(C=C1)C=C(C=C2)NC(=O)NCCS)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C16H17N3OS.CHF3O3S/c1-3-9-19-12(2)4-5-13-11-14(6-7-15(13)19)18-16(20)17-8-10-21;2-1(3,4)8(5,6)7/h1,4-7,11H,8-10H2,2H3,(H2-,17,18,20,21);(H,5,6,7)