2-[2-[2-(4-tert-butylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide

Systemtic Name: 2-[2-[2-(4-tert-butylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide Openeye Name: 2-[2-[2-(4-tert-butylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide CAS Name: 2-[2-[2-[(4-tert-butylphenyl)thio]ethyl]-1-pyridin-1-iumyl]-1-phenylethanone bromide IUPAC Name: 2-[2-[2-(4-tert-butylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide Traditional Name: 2-[2-[2-[(4-tert-butylphenyl)thio]ethyl]pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide Formula: C25H28BrNOS MolecularWeight: 470.46492

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)SCCC2=CC=CC=[N+]2CC(=O)C3=CC=CC=C3.[Br-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)SCCC2=CC=CC=[N+]2CC(=O)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C25H28NOS.BrH/c1-25(2,3)21-12-14-23(15-13-21)28-18-16-22-11-7-8-17-26(22)19-24(27)20-9-5-4-6-10-20;/h4-15,17H,16,18-19H2,1-3H3;1H/q+1;/p-1