About 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide
2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide (PubChem CID 59538310) has the molecular formula C23H28N5O3S+
and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide.
Molecular Properties
| Compound Name | 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide |
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| PubChem CID | 59538310 |
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| Molecular Formula | C23H28N5O3S+ |
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| Molecular Weight | 454.58 g/mol |
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| Exact Mass | 454.19 |
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| IUPAC Name | 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide |
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| SMILES | O=C(C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21)NCCS |
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| InChI | InChI=1S/C23H27N5O3S/c29-14-12-27(13-15-30)20-8-6-19(7-9-20)25-26-22-10-5-18-3-1-2-4-21(18)28(22)17-23(31)24-11-16-32/h1-10,29-30H,11-17H2,(H-,24,31,32)/p+1 |
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| InChIKey | XRKMZEVGUDUATE-UHFFFAOYSA-O |
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| XLogP | 2.38 |
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| TPSA | 101.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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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 | 454.58 |
| LogP ≤ 5 | 2.38 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide?
The IUPAC name of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide (CID 59538310) is 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide is O=C(C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21)NCCS.
What is the InChIKey of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide?
The InChIKey is XRKMZEVGUDUATE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5O3S/c29-14-12-27(13-15-30)20-8-6-19(7-9-20)25-26-22-10-5-18-3-1-2-4-21(18)28(22)17-23(31)24-11-16-32/h1-10,29-30H,11-17H2,(H-,24,31,32)/p+1.
What are the key properties of 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide?
2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide has a molecular weight of 454.58 g/mol, XLogP of 2.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 59538310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).