About trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium
trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium (PubChem CID 58785254) has the molecular formula C52H110N4+4
and a molecular weight of 791.48 g/mol. Its IUPAC name is trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium.
Molecular Properties
| Compound Name | trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium |
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| PubChem CID | 58785254 |
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| Molecular Formula | C52H110N4+4 |
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| Molecular Weight | 791.48 g/mol |
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| Exact Mass | 790.87 |
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| IUPAC Name | trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium |
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| SMILES | CCCCCCCCC=CCCCCCCCC[N+](C)(CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C |
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| InChI | InChI=1S/C52H110N4/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-55(9,49-43-45-53(3,4)5)51-52-56(10,50-44-46-54(6,7)8)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h25-28H,11-24,29-52H2,1-10H3/q+4 |
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| InChIKey | WSVOZEQJEVMXEC-UHFFFAOYSA-N |
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| XLogP | 14.15 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 43 |
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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 | 791.48 |
| LogP ≤ 5 | 14.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium?
The IUPAC name of trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium (CID 58785254) is trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium?
The canonical SMILES for trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium is CCCCCCCCC=CCCCCCCCC[N+](C)(CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium?
The InChIKey is WSVOZEQJEVMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H110N4/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-55(9,49-43-45-53(3,4)5)51-52-56(10,50-44-46-54(6,7)8)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h25-28H,11-24,29-52H2,1-10H3/q+4.
What are the key properties of trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium?
trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium has a molecular weight of 791.48 g/mol, XLogP of 14.15, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazaniumyl]propyl]azanium is sourced from PubChem (CID 58785254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).