2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

C26H36N4O2S+2 — CID 89328281

About 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 89328281) has the molecular formula C26H36N4O2S+2 and a molecular weight of 468.67 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 89328281
• Molecular Formula: C26H36N4O2S+2
• Molecular Weight: 468.67 g/mol
• Exact Mass: 468.25
• IUPAC Name: 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: Cn1cc[n+](C)c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1
• InChI: InChI=1S/C26H36N4O2S/c1-27-16-17-28(2)26(27)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)30(18-20-31)19-21-32/h3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3/q+2
• InChIKey: SDUXTXUZYSYIJA-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 56.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.67
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The IUPAC name of 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 89328281) is 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is Cn1cc[n+](C)c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.

What is the InChIKey of 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The InChIKey is SDUXTXUZYSYIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-27-16-17-28(2)26(27)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)30(18-20-31)19-21-32/h3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3/q+2.

What are the key properties of 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?

2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 468.67 g/mol, XLogP of 2.67, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 89328281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).