4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide

Systemtic Name: 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide Openeye Name: 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide CAS Name: 4,6-dimethyl-2-[5-(1-pyridin-1-iumyl)pentylthio]pyrimidine bromide IUPAC Name: 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide Traditional Name: 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylthio)pyrimidine bromide Formula: C16H22BrN3S MolecularWeight: 368.33498

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCCCC[N+]2=CC=CC=C2)C.[Br-]

Isomeric SMILES

CC1=CC(=NC(=N1)SCCCCC[N+]2=CC=CC=C2)C.[Br-]

InChI

InChI=1S/C16H22N3S.BrH/c1-14-13-15(2)18-16(17-14)20-12-8-4-7-11-19-9-5-3-6-10-19;/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3;1H/q+1;/p-1