5-hexadecyl-2-hexadecylsulfanyl-6-oxidanylidene-1,3-diphenyl-pyrimidin-3-ium-4-olate

Systemtic Name: 5-hexadecyl-2-hexadecylsulfanyl-6-oxidanylidene-1,3-diphenyl-pyrimidin-3-ium-4-olate Openeye Name: 5-hexadecyl-2-hexadecylsulfanyl-6-oxo-1,3-diphenyl-pyrimidin-3-ium-4-olate CAS Name: 5-hexadecyl-2-(hexadecylthio)-6-oxo-1,3-diphenyl-4-pyrimidin-3-iumolate IUPAC Name: 5-hexadecyl-2-hexadecylsulfanyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate Traditional Name: 5-cetyl-2-(cetylthio)-6-keto-1,3-diphenyl-pyrimidin-3-ium-4-olate Formula: C48H76N2O2S MolecularWeight: 745.19424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC1=C([N+](=C(N(C1=O)C2=CC=CC=C2)SCCCCCCCCCCCCCCCC)C3=CC=CC=C3)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCC1=C([N+](=C(N(C1=O)C2=CC=CC=C2)SCCCCCCCCCCCCCCCC)C3=CC=CC=C3)[O-]

InChI

InChI=1S/C48H76N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-41-45-46(51)49(43-37-31-29-32-38-43)48(50(47(45)52)44-39-33-30-34-40-44)53-42-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-34,37-40H,3-28,35-36,41-42H2,1-2H3