2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methyl-pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide

Systemtic Name: 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methyl-pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide Openeye Name: 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methyl-pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide CAS Name: 2-[5-[2-[(4-tert-butylphenyl)thio]ethyl]-2-methyl-1-pyridin-1-iumyl]-1-phenylethanone bromide IUPAC Name: 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide Traditional Name: 2-[5-[2-[(4-tert-butylphenyl)thio]ethyl]-2-methyl-pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide Formula: C26H30BrNOS MolecularWeight: 484.4915

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C=C1)CCSC2=CC=C(C=C2)C(C)(C)C)CC(=O)C3=CC=CC=C3.[Br-]

Isomeric SMILES

CC1=[N+](C=C(C=C1)CCSC2=CC=C(C=C2)C(C)(C)C)CC(=O)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C26H30NOS.BrH/c1-20-10-11-21(18-27(20)19-25(28)22-8-6-5-7-9-22)16-17-29-24-14-12-23(13-15-24)26(2,3)4;/h5-15,18H,16-17,19H2,1-4H3;1H/q+1;/p-1