1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

C38H44N4S8+4 — CID 10582282

About 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 10582282) has the molecular formula C38H44N4S8+4 and a molecular weight of 813.33 g/mol. Its IUPAC name is 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
• PubChem CID: 10582282
• Molecular Formula: C38H44N4S8+4
• Molecular Weight: 813.33 g/mol
• Exact Mass: 812.13
• IUPAC Name: 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
• SMILES: CSC1=C(SC)SC(=C2SC(SCCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)=C(SCCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)S2)S1
• InChI: InChI=1S/C38H44N4S8/c1-39-19-9-29(10-20-39)31-13-23-41(24-14-31)17-5-7-27-45-35-36(50-38(49-35)37-47-33(43-3)34(44-4)48-37)46-28-8-6-18-42-25-15-32(16-26-42)30-11-21-40(2)22-12-30/h9-16,19-26H,5-8,17-18,27-28H2,1-4H3/q+4
• InChIKey: UXSBRHFRVSFVPI-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 15.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.33
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?

The IUPAC name of 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (CID 10582282) is 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

What is the SMILES notation for 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?

The canonical SMILES for 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is CSC1=C(SC)SC(=C2SC(SCCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)=C(SCCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)S2)S1.

What is the InChIKey of 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?

The InChIKey is UXSBRHFRVSFVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4S8/c1-39-19-9-29(10-20-39)31-13-23-41(24-14-31)17-5-7-27-45-35-36(50-38(49-35)37-47-33(43-3)34(44-4)48-37)46-28-8-6-18-42-25-15-32(16-26-42)30-11-21-40(2)22-12-30/h9-16,19-26H,5-8,17-18,27-28H2,1-4H3/q+4.

What are the key properties of 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?

1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 813.33 g/mol, XLogP of 10.04, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 10582282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).