2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

C26H35N4O2S+ — CID 123401851

About 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 123401851) has the molecular formula C26H35N4O2S+ and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 123401851
• Molecular Formula: C26H35N4O2S+
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.25
• IUPAC Name: 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: Cn1cc[n+](C)c1SCCCNc1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1
• InChI: InChI=1S/C26H35N4O2S/c1-28-15-16-29(2)26(28)33-21-3-14-27-24-10-6-22(7-11-24)4-5-23-8-12-25(13-9-23)30(17-19-31)18-20-32/h4-13,15-16,27,31-32H,3,14,17-21H2,1-2H3/q+1
• InChIKey: IHGLLRIOYLUXNV-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 64.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 123401851) is 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

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

The canonical SMILES for 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is Cn1cc[n+](C)c1SCCCNc1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1.

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

The InChIKey is IHGLLRIOYLUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N4O2S/c1-28-15-16-29(2)26(28)33-21-3-14-27-24-10-6-22(7-11-24)4-5-23-8-12-25(13-9-23)30(17-19-31)18-20-32/h4-13,15-16,27,31-32H,3,14,17-21H2,1-2H3/q+1.

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

2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 467.66 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 123401851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).