About [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride
[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride (PubChem CID 57356555) has the molecular formula C30H65Cl2N3O2
and a molecular weight of 570.78 g/mol. Its IUPAC name is [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride.
Molecular Properties
| Compound Name | [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride |
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| PubChem CID | 57356555 |
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| Molecular Formula | C30H65Cl2N3O2 |
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| Molecular Weight | 570.78 g/mol |
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| Exact Mass | 569.45 |
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| IUPAC Name | [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride |
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| SMILES | CCCCCCCCC=CCCCCCCCCN(CC(O)C[N+](C)(C)C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-] |
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| InChI | InChI=1S/C30H65N3O2.2ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(25-29(34)27-32(2,3)4)26-30(35)28-33(5,6)7;;/h15-16,29-30,34-35H,8-14,17-28H2,1-7H3;2*1H/q+2;;/p-2 |
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| InChIKey | YVNSPNABRDHOTB-UHFFFAOYSA-L |
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| XLogP | -0.53 |
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| TPSA | 43.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.78 |
| LogP ≤ 5 | -0.53 |
| 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': '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-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride?
The IUPAC name of [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride (CID 57356555) is [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride.
What is the SMILES notation for [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride?
The canonical SMILES for [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride is CCCCCCCCC=CCCCCCCCCN(CC(O)C[N+](C)(C)C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride?
The InChIKey is YVNSPNABRDHOTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H65N3O2.2ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(25-29(34)27-32(2,3)4)26-30(35)28-33(5,6)7;;/h15-16,29-30,34-35H,8-14,17-28H2,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride?
[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride has a molecular weight of 570.78 g/mol, XLogP of -0.53, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-octadec-9-enylamino]propyl]-trimethylazanium dichloride is sourced from PubChem (CID 57356555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).