2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol

C35H42N3O2S2+ — CID 123270943

About 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 123270943) has the molecular formula C35H42N3O2S2+ and a molecular weight of 600.87 g/mol. Its IUPAC name is 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 123270943
• Molecular Formula: C35H42N3O2S2+
• Molecular Weight: 600.87 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: C=CC(C=Cc1ccc(N(CCO)CCO)cc1)=C/C=N/CCSSCC[n+]1ccc(C=Cc2ccc(C)cc2)cc1
• InChI: InChI=1S/C35H42N3O2S2/c1-3-31(8-9-33-12-14-35(15-13-33)38(23-26-39)24-27-40)16-19-36-20-28-41-42-29-25-37-21-17-34(18-22-37)11-10-32-6-4-30(2)5-7-32/h3-19,21-22,39-40H,1,20,23-29H2,2H3/q+1/b9-8?,11-10?,31-16?,36-19+
• InChIKey: VDWADIRSSXPJEO-YZDKLCQNSA-N
• XLogP: 6.52
• TPSA: 59.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.87
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol?

The IUPAC name of 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 123270943) is 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol is C=CC(C=Cc1ccc(N(CCO)CCO)cc1)=C/C=N/CCSSCC[n+]1ccc(C=Cc2ccc(C)cc2)cc1.

What is the InChIKey of 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol?

The InChIKey is VDWADIRSSXPJEO-YZDKLCQNSA-N. The full InChI is InChI=1S/C35H42N3O2S2/c1-3-31(8-9-33-12-14-35(15-13-33)38(23-26-39)24-27-40)16-19-36-20-28-41-42-29-25-37-21-17-34(18-22-37)11-10-32-6-4-30(2)5-7-32/h3-19,21-22,39-40H,1,20,23-29H2,2H3/q+1/b9-8?,11-10?,31-16?,36-19+.

What are the key properties of 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol?

2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 600.87 g/mol, XLogP of 6.52, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 123270943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).