1-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)-3-[3-[(5-sulfanyl-3H-1,2,3-thiadiazol-2-yl)sulfanyl]propyl]urea; tris(fluoranyl)methanesulfonate

Systemtic Name: 1-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)-3-[3-[(5-sulfanyl-3H-1,2,3-thiadiazol-2-yl)sulfanyl]propyl]urea; tris(fluoranyl)methanesulfonate Openeye Name: 1-(2-methyl-1-prop-2-ynyl-quinolin-1-ium-6-yl)-3-[3-[(5-sulfanyl-3H-thiadiazol-2-yl)sulfanyl]propyl]urea; trifluoromethanesulfonate CAS Name: 1-[3-[(5-mercapto-3H-thiadiazol-2-yl)thio]propyl]-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-[3-[(5-sulfanyl-3H-thiadiazol-2-yl)sulfanyl]propyl]urea; trifluoromethanesulfonate Traditional Name: 1-[3-[(5-mercapto-3H-thiadiazol-2-yl)thio]propyl]-3-(2-methyl-1-propargyl-quinolin-1-ium-6-yl)urea triflate Formula: C20H22F3N5O4S4 MolecularWeight: 581.67499

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C=C1)C=C(C=C2)NC(=O)NCCCSN3NC=C(S3)S)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=C(C=C1)C=C(C=C2)NC(=O)NCCCSN3NC=C(S3)S)CC#C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C19H21N5OS3.CHF3O3S/c1-3-10-23-14(2)5-6-15-12-16(7-8-17(15)23)22-19(25)20-9-4-11-27-24-21-13-18(26)28-24;2-1(3,4)8(5,6)7/h1,5-8,12-13,21H,4,9-11H2,2H3,(H2-,20,22,25,26);(H,5,6,7)