4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide

C40H48N4O4S2+2 — CID 123900186

About 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide

4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide (PubChem CID 123900186) has the molecular formula C40H48N4O4S2+2 and a molecular weight of 712.98 g/mol. Its IUPAC name is 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
• PubChem CID: 123900186
• Molecular Formula: C40H48N4O4S2+2
• Molecular Weight: 712.98 g/mol
• Exact Mass: 712.31
• IUPAC Name: 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
• SMILES: COc1ccccc1C=Cc1cc[n+](CCCC(=O)NCCSSCCNC(=O)CCC[n+]2ccc(C=Cc3ccccc3OC)cc2)cc1
• InChI: InChI=1S/C40H46N4O4S2/c1-47-37-11-5-3-9-35(37)17-15-33-19-27-43(28-20-33)25-7-13-39(45)41-23-31-49-50-32-24-42-40(46)14-8-26-44-29-21-34(22-30-44)16-18-36-10-4-6-12-38(36)48-2/h3-6,9-12,15-22,27-30H,7-8,13-14,23-26,31-32H2,1-2H3/p+2
• InChIKey: FFXCQGOXHPZPRH-UHFFFAOYSA-P
• XLogP: 6.49
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.98
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide?

The IUPAC name of 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide (CID 123900186) is 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide.

What is the SMILES notation for 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide?

The canonical SMILES for 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide is COc1ccccc1C=Cc1cc[n+](CCCC(=O)NCCSSCCNC(=O)CCC[n+]2ccc(C=Cc3ccccc3OC)cc2)cc1.

What is the InChIKey of 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide?

The InChIKey is FFXCQGOXHPZPRH-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H46N4O4S2/c1-47-37-11-5-3-9-35(37)17-15-33-19-27-43(28-20-33)25-7-13-39(45)41-23-31-49-50-32-24-42-40(46)14-8-26-44-29-21-34(22-30-44)16-18-36-10-4-6-12-38(36)48-2/h3-6,9-12,15-22,27-30H,7-8,13-14,23-26,31-32H2,1-2H3/p+2.

What are the key properties of 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide?

4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide has a molecular weight of 712.98 g/mol, XLogP of 6.49, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide is sourced from PubChem (CID 123900186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).