1-(1-adamantyl)-2-[4-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]ethanone bromide

Systemtic Name: 1-(1-adamantyl)-2-[4-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]ethanone bromide Openeye Name: 1-(1-adamantyl)-2-[4-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]ethanone bromide CAS Name: 1-(1-adamantyl)-2-[4-[2-(phenylthio)ethyl]-1-pyridin-1-iumyl]ethanone bromide IUPAC Name: 1-(1-adamantyl)-2-[4-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]ethanone bromide Traditional Name: 1-(1-adamantyl)-2-[4-[2-(phenylthio)ethyl]pyridin-1-ium-1-yl]ethanone bromide Formula: C25H30BrNOS MolecularWeight: 472.4808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)C[N+]4=CC=C(C=C4)CCSC5=CC=CC=C5.[Br-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)C[N+]4=CC=C(C=C4)CCSC5=CC=CC=C5.[Br-]

InChI

InChI=1S/C25H30NOS.BrH/c27-24(25-15-20-12-21(16-25)14-22(13-20)17-25)18-26-9-6-19(7-10-26)8-11-28-23-4-2-1-3-5-23;/h1-7,9-10,20-22H,8,11-18H2;1H/q+1;/p-1