2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

C38H48N4O4S2+2 — CID 76595602

About 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 76595602) has the molecular formula C38H48N4O4S2+2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 76595602
• Molecular Formula: C38H48N4O4S2+2
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.31
• IUPAC Name: 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: OCCN(CCO)c1ccc(C=Cc2cc[n+](CCSSCC[n+]3ccc(C=Cc4ccc(N(CCO)CCO)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H48N4O4S2/c43-27-21-41(22-28-44)37-9-5-33(6-10-37)1-3-35-13-17-39(18-14-35)25-31-47-48-32-26-40-19-15-36(16-20-40)4-2-34-7-11-38(12-8-34)42(23-29-45)24-30-46/h1-20,43-46H,21-32H2/q+2
• InChIKey: UNSDQQBZJPEVBQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The IUPAC name of 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 76595602) is 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(C=Cc2cc[n+](CCSSCC[n+]3ccc(C=Cc4ccc(N(CCO)CCO)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The InChIKey is UNSDQQBZJPEVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O4S2/c43-27-21-41(22-28-44)37-9-5-33(6-10-37)1-3-35-13-17-39(18-14-35)25-31-47-48-32-26-40-19-15-36(16-20-40)4-2-34-7-11-38(12-8-34)42(23-29-45)24-30-46/h1-20,43-46H,21-32H2/q+2.

What are the key properties of 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 688.96 g/mol, XLogP of 4.27, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 76595602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).