9-(1-methylpyrimidin-1-ium-2-yl)sulfanyl-1-[3,4,5-tris(oxidanyl)phenyl]nonan-1-one

Systemtic Name: 9-(1-methylpyrimidin-1-ium-2-yl)sulfanyl-1-[3,4,5-tris(oxidanyl)phenyl]nonan-1-one Openeye Name: 9-(1-methylpyrimidin-1-ium-2-yl)sulfanyl-1-(3,4,5-trihydroxyphenyl)nonan-1-one CAS Name: 9-[(1-methyl-2-pyrimidin-1-iumyl)thio]-1-(3,4,5-trihydroxyphenyl)-1-nonanone IUPAC Name: 9-(1-methylpyrimidin-1-ium-2-yl)sulfanyl-1-(3,4,5-trihydroxyphenyl)nonan-1-one Traditional Name: 9-[(1-methylpyrimidin-1-ium-2-yl)thio]-1-(3,4,5-trihydroxyphenyl)nonan-1-one Formula: C20H27N2O4S+ MolecularWeight: 391.50438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CN=C1SCCCCCCCCC(=O)C2=CC(=C(C(=C2)O)O)O

Isomeric SMILES

C[N+]1=CC=CN=C1SCCCCCCCCC(=O)C2=CC(=C(C(=C2)O)O)O

InChI

InChI=1S/C20H26N2O4S/c1-22-11-8-10-21-20(22)27-12-7-5-3-2-4-6-9-16(23)15-13-17(24)19(26)18(25)14-15/h8,10-11,13-14H,2-7,9,12H2,1H3,(H2-,23,24,25,26)/p+1