About 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol (PubChem CID 102049909) has the molecular formula C32H36N6O2S
and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol.
Molecular Properties
| Compound Name | 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol |
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| PubChem CID | 102049909 |
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| Molecular Formula | C32H36N6O2S |
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| Molecular Weight | 568.75 g/mol |
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| Exact Mass | 568.26 |
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| IUPAC Name | 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol |
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| SMILES | CCN(CCO)c1ccc(/N=N/c2ccc(Sc3ccc(/N=N/c4ccc(N(CC)CCO)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C32H36N6O2S/c1-3-37(21-23-39)29-13-5-25(6-14-29)33-35-27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)36-34-26-7-15-30(16-8-26)38(4-2)22-24-40/h5-20,39-40H,3-4,21-24H2,1-2H3/b35-33+,36-34+ |
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| InChIKey | PRYFQBINHHUKBV-LBYUQGKWSA-N |
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| XLogP | 8.31 |
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| TPSA | 96.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.75 |
| LogP ≤ 5 | 8.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol (CID 102049909) is 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol is CCN(CCO)c1ccc(/N=N/c2ccc(Sc3ccc(/N=N/c4ccc(N(CC)CCO)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
The InChIKey is PRYFQBINHHUKBV-LBYUQGKWSA-N. The full InChI is InChI=1S/C32H36N6O2S/c1-3-37(21-23-39)29-13-5-25(6-14-29)33-35-27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)36-34-26-7-15-30(16-8-26)38(4-2)22-24-40/h5-20,39-40H,3-4,21-24H2,1-2H3/b35-33+,36-34+.
What are the key properties of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol has a molecular weight of 568.75 g/mol, XLogP of 8.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol is sourced from PubChem (CID 102049909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).