4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

C32H36N4S2+2 — CID 76595629

About 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (PubChem CID 76595629) has the molecular formula C32H36N4S2+2 and a molecular weight of 540.80 g/mol. Its IUPAC name is 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

Molecular Properties

• Compound Name: 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
• PubChem CID: 76595629
• Molecular Formula: C32H36N4S2+2
• Molecular Weight: 540.80 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
• SMILES: C[n+]1ccc(C=Cc2ccc(NCCSSCCNc3ccc(C=Cc4cc[n+](C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C32H34N4S2/c1-35-21-15-29(16-22-35)5-3-27-7-11-31(12-8-27)33-19-25-37-38-26-20-34-32-13-9-28(10-14-32)4-6-30-17-23-36(2)24-18-30/h3-18,21-24H,19-20,25-26H2,1-2H3/p+2
• InChIKey: MSAATAKBFRMTEA-UHFFFAOYSA-P
• XLogP: 6.58
• TPSA: 31.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.80
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The IUPAC name of 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (CID 76595629) is 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

What is the SMILES notation for 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The canonical SMILES for 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is C[n+]1ccc(C=Cc2ccc(NCCSSCCNc3ccc(C=Cc4cc[n+](C)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

The InChIKey is MSAATAKBFRMTEA-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H34N4S2/c1-35-21-15-29(16-22-35)5-3-27-7-11-31(12-8-27)33-19-25-37-38-26-20-34-32-13-9-28(10-14-32)4-6-30-17-23-36(2)24-18-30/h3-18,21-24H,19-20,25-26H2,1-2H3/p+2.

What are the key properties of 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?

4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline has a molecular weight of 540.80 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 76595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).