About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium (PubChem CID 142827904) has the molecular formula C49H98NO5+
and a molecular weight of 781.32 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium.
Molecular Properties
| Compound Name | 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium |
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| PubChem CID | 142827904 |
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| Molecular Formula | C49H98NO5+ |
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| Molecular Weight | 781.32 g/mol |
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| Exact Mass | 780.74 |
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| IUPAC Name | 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium |
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| SMILES | CCCCCCC/C=C\CCCCCCCCCOC(COCCCCCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)CCOCCOCCO |
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| InChI | InChI=1S/C49H98NO5/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-41-54-48-49(47-50(3,4)39-43-52-45-46-53-44-40-51)55-42-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h18-21,49,51H,5-17,22-48H2,1-4H3/q+1/b20-18-,21-19- |
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| InChIKey | AQMOAKWTEOKZHM-AUYXYSRISA-N |
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| XLogP | 13.35 |
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| TPSA | 57.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 47 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 781.32 |
| LogP ≤ 5 | 13.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium (CID 142827904) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium is CCCCCCC/C=C\CCCCCCCCCOC(COCCCCCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)CCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?
The InChIKey is AQMOAKWTEOKZHM-AUYXYSRISA-N. The full InChI is InChI=1S/C49H98NO5/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-41-54-48-49(47-50(3,4)39-43-52-45-46-53-44-40-51)55-42-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h18-21,49,51H,5-17,22-48H2,1-4H3/q+1/b20-18-,21-19-.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium has a molecular weight of 781.32 g/mol, XLogP of 13.35, 47 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium is sourced from PubChem (CID 142827904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).