About 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate (PubChem CID 58670720) has the molecular formula C23H44N4O10S8
and a molecular weight of 793.16 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate.
Molecular Properties
| Compound Name | 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate |
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| PubChem CID | 58670720 |
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| Molecular Formula | C23H44N4O10S8 |
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| Molecular Weight | 793.16 g/mol |
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| Exact Mass | 792.08 |
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| IUPAC Name | 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate |
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| SMILES | O=C(NCSCSC/N=C/OOCCSCSCCOC(=O)NCSCSC/N=C/OOCCSCCO)OCCSCCO |
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| InChI | InChI=1S/C23H44N4O10S8/c28-1-7-38-9-3-32-22(30)26-17-44-20-43-16-25-14-37-35-6-12-41-19-40-10-4-33-23(31)27-18-45-21-42-15-24-13-36-34-5-11-39-8-2-29/h13-14,28-29H,1-12,15-21H2,(H,26,30)(H,27,31)/b24-13+,25-14+ |
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| InChIKey | IKEYMVXDFOKWMQ-GUJRAXHGSA-N |
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| XLogP | 3.94 |
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| TPSA | 178.76 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 34 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 793.16 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate (CID 58670720) is 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate is O=C(NCSCSC/N=C/OOCCSCSCCOC(=O)NCSCSC/N=C/OOCCSCCO)OCCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The InChIKey is IKEYMVXDFOKWMQ-GUJRAXHGSA-N. The full InChI is InChI=1S/C23H44N4O10S8/c28-1-7-38-9-3-32-22(30)26-17-44-20-43-16-25-14-37-35-6-12-41-19-40-10-4-33-23(31)27-18-45-21-42-15-24-13-36-34-5-11-39-8-2-29/h13-14,28-29H,1-12,15-21H2,(H,26,30)(H,27,31)/b24-13+,25-14+.
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate has a molecular weight of 793.16 g/mol, XLogP of 3.94, 34 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate is sourced from PubChem (CID 58670720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).