About bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate
bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate (PubChem CID 168943883) has the molecular formula C61H117F3N2O5
and a molecular weight of 1015.61 g/mol. Its IUPAC name is bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate.
Molecular Properties
| Compound Name | bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate |
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| PubChem CID | 168943883 |
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| Molecular Formula | C61H117F3N2O5 |
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| Molecular Weight | 1015.61 g/mol |
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| Exact Mass | 1014.89 |
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| IUPAC Name | bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate |
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| SMILES | CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F |
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| InChI | InChI=1S/C61H117F3N2O5/c1-7-11-15-19-25-33-43-55(41-31-17-13-9-3)53-70-59(68)48-37-29-23-21-27-35-45-57(66(52-40-51-65(5)6)58(67)47-39-50-61(62,63)64)46-36-28-22-24-30-38-49-60(69)71-54-56(42-32-18-14-10-4)44-34-26-20-16-12-8-2/h55-57H,7-54H2,1-6H3 |
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| InChIKey | QBIWSHVERLIYLC-UHFFFAOYSA-N |
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| XLogP | 18.87 |
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| TPSA | 76.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 54 |
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| Heavy Atoms | 71 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1015.61 |
| LogP ≤ 5 | 18.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
The IUPAC name of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate (CID 168943883) is bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F.
What is the InChIKey of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
The InChIKey is QBIWSHVERLIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H117F3N2O5/c1-7-11-15-19-25-33-43-55(41-31-17-13-9-3)53-70-59(68)48-37-29-23-21-27-35-45-57(66(52-40-51-65(5)6)58(67)47-39-50-61(62,63)64)46-36-28-22-24-30-38-49-60(69)71-54-56(42-32-18-14-10-4)44-34-26-20-16-12-8-2/h55-57H,7-54H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate has a molecular weight of 1015.61 g/mol, XLogP of 18.87, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate is sourced from PubChem (CID 168943883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).