3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

C34H31Cl2N5O5S2 — CID 3644403

About 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 3644403) has the molecular formula C34H31Cl2N5O5S2 and a molecular weight of 724.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
• PubChem CID: 3644403
• Molecular Formula: C34H31Cl2N5O5S2
• Molecular Weight: 724.69 g/mol
• Exact Mass: 723.11
• IUPAC Name: 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
• SMILES: COc1ccc(C(c2c([O-])n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)cc1C[NH+]1CCCCC1
• InChI: InChI=1S/C34H31Cl2N5O5S2/c1-46-25-14-5-19(17-20(25)18-39-15-3-2-4-16-39)26(27-29(42)37-33(47)40(31(27)44)23-10-6-21(35)7-11-23)28-30(43)38-34(48)41(32(28)45)24-12-8-22(36)9-13-24/h5-14,17,26,44-45H,2-4,15-16,18H2,1H3,(H,37,42,47)(H,38,43,48)
• InChIKey: QKBDLPPRBVMPBP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 132.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.69
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The IUPAC name of 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 3644403) is 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The canonical SMILES for 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is COc1ccc(C(c2c([O-])n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)cc1C[NH+]1CCCCC1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The InChIKey is QKBDLPPRBVMPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O5S2/c1-46-25-14-5-19(17-20(25)18-39-15-3-2-4-16-39)26(27-29(42)37-33(47)40(31(27)44)23-10-6-21(35)7-11-23)28-30(43)38-34(48)41(32(28)45)24-12-8-22(36)9-13-24/h5-14,17,26,44-45H,2-4,15-16,18H2,1H3,(H,37,42,47)(H,38,43,48).

What are the key properties of 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 724.69 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 3644403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).