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 |
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| PubChem CID | 123401851 |
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| Molecular Formula | C26H35N4O2S+ |
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| Molecular Weight | 467.66 g/mol |
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| Exact Mass | 467.25 |
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| IUPAC Name | 2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol |
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| SMILES | Cn1cc[n+](C)c1SCCCNc1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1 |
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| 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 |
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| InChIKey | IHGLLRIOYLUXNV-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 64.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| 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'} |
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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).