O-ethyl N-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)carbamothioate; tris(fluoranyl)methanesulfonate

Systemtic Name: O-ethyl N-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)carbamothioate; tris(fluoranyl)methanesulfonate Openeye Name: O-ethyl N-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)carbamothioate; trifluoromethanesulfonate CAS Name: N-(2-methyl-1-prop-2-ynyl-6-quinolin-1-iumyl)carbamothioic acid O-ethyl ester; trifluoromethanesulfonate IUPAC Name: O-ethyl N-(2-methyl-1-prop-2-ynylquinolin-1-ium-6-yl)carbamothioate; trifluoromethanesulfonate Traditional Name: N-(2-methyl-1-propargyl-quinolin-1-ium-6-yl)thiocarbamic acid O-ethyl ester triflate Formula: C17H17F3N2O4S2 MolecularWeight: 434.45309

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=S)NC1=CC2=C(C=C1)[N+](=C(C=C2)C)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CCOC(=S)NC1=CC2=C(C=C1)[N+](=C(C=C2)C)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C16H16N2OS.CHF3O3S/c1-4-10-18-12(3)6-7-13-11-14(8-9-15(13)18)17-16(20)19-5-2;2-1(3,4)8(5,6)7/h1,6-9,11H,5,10H2,2-3H3;(H,5,6,7)