1-methyl-3-phenyl-4-propan-2-ylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium bromide

Systemtic Name: 1-methyl-3-phenyl-4-propan-2-ylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium bromide Openeye Name: 4-isopropylsulfanyl-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium bromide CAS Name: 1-methyl-3-phenyl-4-(propan-2-ylthio)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium bromide IUPAC Name: 1-methyl-3-phenyl-4-propan-2-ylsulfanyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium bromide Traditional Name: 4-(isopropylthio)-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium bromide Formula: C22H21BrF3NS MolecularWeight: 468.37305

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=C(C=[N+](C=C1C2=CC=CC=C2)C)C3=CC(=CC=C3)C(F)(F)F.[Br-]

Isomeric SMILES

CC(C)SC1=C(C=[N+](C=C1C2=CC=CC=C2)C)C3=CC(=CC=C3)C(F)(F)F.[Br-]

InChI

InChI=1S/C22H21F3NS.BrH/c1-15(2)27-21-19(16-8-5-4-6-9-16)13-26(3)14-20(21)17-10-7-11-18(12-17)22(23,24)25;/h4-15H,1-3H3;1H/q+1;/p-1