About 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium
3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium (PubChem CID 15056928) has the molecular formula C43H86NO2+
and a molecular weight of 649.17 g/mol. Its IUPAC name is 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium.
Molecular Properties
| Compound Name | 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium |
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| PubChem CID | 15056928 |
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| Molecular Formula | C43H86NO2+ |
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| Molecular Weight | 649.17 g/mol |
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| Exact Mass | 648.67 |
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| IUPAC Name | 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium |
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| SMILES | CCCCCCCC/C=C\CCCCCCCCOCC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC |
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| InChI | InChI=1S/C43H86NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-42-43(38-39-44(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43H,6-19,24-42H2,1-5H3/q+1/b22-20-,23-21- |
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| InChIKey | GVWBQSXXDQVPKR-YEUCEMRASA-N |
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| XLogP | 13.56 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 649.17 |
| LogP ≤ 5 | 13.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium?
The IUPAC name of 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium (CID 15056928) is 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium.
What is the SMILES notation for 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium?
The canonical SMILES for 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCOCC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium?
The InChIKey is GVWBQSXXDQVPKR-YEUCEMRASA-N. The full InChI is InChI=1S/C43H86NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-42-43(38-39-44(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43H,6-19,24-42H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium?
3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium has a molecular weight of 649.17 g/mol, XLogP of 13.56, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium is sourced from PubChem (CID 15056928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).