2-[3-cyano-4-(methoxymethyl)-6-methyl-pyridin-2-yl]sulfanylethyl-dimethyl-phenacyl-azanium bromide

Systemtic Name: 2-[3-cyano-4-(methoxymethyl)-6-methyl-pyridin-2-yl]sulfanylethyl-dimethyl-phenacyl-azanium bromide Openeye Name: 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]sulfanyl]ethyl-dimethyl-phenacyl-ammonium bromide CAS Name: 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]thio]ethyl-dimethyl-phenacylammonium bromide IUPAC Name: 2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanylethyl-dimethyl-phenacylazanium bromide Traditional Name: 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]thio]ethyl-dimethyl-phenacyl-ammonium bromide Formula: C21H26BrN3O2S MolecularWeight: 464.41904

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C(=C1)COC)C#N)SCC[N+](C)(C)CC(=O)C2=CC=CC=C2.[Br-]

Isomeric SMILES

CC1=NC(=C(C(=C1)COC)C#N)SCC[N+](C)(C)CC(=O)C2=CC=CC=C2.[Br-]

InChI

InChI=1S/C21H26N3O2S.BrH/c1-16-12-18(15-26-4)19(13-22)21(23-16)27-11-10-24(2,3)14-20(25)17-8-6-5-7-9-17;/h5-9,12H,10-11,14-15H2,1-4H3;1H/q+1;/p-1