About [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium
[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium (PubChem CID 23387094) has the molecular formula C44H44N2O3P2+2
and a molecular weight of 710.79 g/mol. Its IUPAC name is [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium.
Molecular Properties
| Compound Name | [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium |
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| PubChem CID | 23387094 |
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| Molecular Formula | C44H44N2O3P2+2 |
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| Molecular Weight | 710.79 g/mol |
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| Exact Mass | 710.28 |
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| IUPAC Name | [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium |
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| SMILES | O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCOCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C44H42N2O3P2/c47-43(35-50(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)45-31-33-49-34-32-46-44(48)36-51(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2/p+2 |
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| InChIKey | JLWFYZUNKZVCNZ-UHFFFAOYSA-P |
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| XLogP | 5.22 |
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| TPSA | 67.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 710.79 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The IUPAC name of [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium (CID 23387094) is [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium.
What is the SMILES notation for [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The canonical SMILES for [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCOCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The InChIKey is JLWFYZUNKZVCNZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H42N2O3P2/c47-43(35-50(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)45-31-33-49-34-32-46-44(48)36-51(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2/p+2.
What are the key properties of [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium has a molecular weight of 710.79 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium is sourced from PubChem (CID 23387094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).