N-ethoxy-2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-carbothioamide; tris(fluoranyl)methanesulfonate

Systemtic Name: N-ethoxy-2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-carbothioamide; tris(fluoranyl)methanesulfonate Openeye Name: N-ethoxy-2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-carbothioamide; trifluoromethanesulfonate CAS Name: N-ethoxy-2-methyl-1-prop-2-ynyl-6-quinolin-1-iumcarbothioamide; trifluoromethanesulfonate IUPAC Name: N-ethoxy-2-methyl-1-prop-2-ynylquinolin-1-ium-6-carbothioamide; trifluoromethanesulfonate Traditional Name: N-ethoxy-2-methyl-1-propargyl-quinolin-1-ium-6-carbothioamide triflate Formula: C17H17F3N2O4S2 MolecularWeight: 434.45309

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCONC(=S)C1=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)16(20)17-19-5-2;2-1(3,4)8(5,6)7/h1,6-9,11H,5,10H2,2-3H3;(H,5,6,7)