About [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium
[2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium (PubChem CID 23387093) has the molecular formula C31H37N3O6P+
and a molecular weight of 578.63 g/mol. Its IUPAC name is [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium.
Molecular Properties
| Compound Name | [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium |
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| PubChem CID | 23387093 |
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| Molecular Formula | C31H37N3O6P+ |
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| Molecular Weight | 578.63 g/mol |
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| Exact Mass | 578.24 |
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| IUPAC Name | [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium |
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| SMILES | CCC(=O)NCCOCC(=O)NC(=O)COCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C31H36N3O6P/c1-2-28(35)32-18-20-39-22-29(36)34-30(37)23-40-21-19-33-31(38)24-41(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-24H2,1H3,(H2-,32,33,34,35,36,37,38)/p+1 |
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| InChIKey | IESHZABJIFAHKW-UHFFFAOYSA-O |
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| XLogP | 1.30 |
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| TPSA | 122.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.63 |
| LogP ≤ 5 | 1.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The IUPAC name of [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium (CID 23387093) is [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium.
What is the SMILES notation for [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The canonical SMILES for [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium is CCC(=O)NCCOCC(=O)NC(=O)COCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The InChIKey is IESHZABJIFAHKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N3O6P/c1-2-28(35)32-18-20-39-22-29(36)34-30(37)23-40-21-19-33-31(38)24-41(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-24H2,1H3,(H2-,32,33,34,35,36,37,38)/p+1.
What are the key properties of [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
[2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium has a molecular weight of 578.63 g/mol, XLogP of 1.30, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium is sourced from PubChem (CID 23387093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).