About 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium
3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium (PubChem CID 58785242) has the molecular formula C52H109N4+3
and a molecular weight of 790.47 g/mol. Its IUPAC name is 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium.
Molecular Properties
| Compound Name | 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium |
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| PubChem CID | 58785242 |
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| Molecular Formula | C52H109N4+3 |
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| Molecular Weight | 790.47 g/mol |
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| Exact Mass | 789.86 |
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| IUPAC Name | 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium |
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| SMILES | CCCCCCCCC=CCCCCCCCC[N+](C)(CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CCCN(C)CC |
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| InChI | InChI=1S/C52H109N4/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-55(8,49-43-45-53(4)12-3)51-52-56(9,50-44-46-54(5,6)7)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-2/h25-28H,10-24,29-52H2,1-9H3/q+3/b27-25-,28-26? |
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| InChIKey | UKBLFRXYQWLZGY-XVOVNWNNSA-N |
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| XLogP | 14.39 |
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| TPSA | 3.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 44 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 790.47 |
| LogP ≤ 5 | 14.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium (CID 58785242) is 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium is CCCCCCCCC=CCCCCCCCC[N+](C)(CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CCCN(C)CC.
What is the InChIKey of 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium?
The InChIKey is UKBLFRXYQWLZGY-XVOVNWNNSA-N. The full InChI is InChI=1S/C52H109N4/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-55(8,49-43-45-53(4)12-3)51-52-56(9,50-44-46-54(5,6)7)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-2/h25-28H,10-24,29-52H2,1-9H3/q+3/b27-25-,28-26?.
What are the key properties of 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium?
3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium has a molecular weight of 790.47 g/mol, XLogP of 14.39, 44 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 58785242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).