About [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate
[6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate (PubChem CID 171487452) has the molecular formula C67H118N2O6Si
and a molecular weight of 1075.77 g/mol. Its IUPAC name is [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate.
Molecular Properties
| Compound Name | [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate |
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| PubChem CID | 171487452 |
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| Molecular Formula | C67H118N2O6Si |
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| Molecular Weight | 1075.77 g/mol |
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| Exact Mass | 1074.88 |
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| IUPAC Name | [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate |
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| SMILES | CCCCCCCCC(CCCCCC)CC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CC(CCCCCC)CCCCCCCC)N(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
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| InChI | InChI=1S/C67H118N2O6Si/c1-10-14-18-22-24-32-43-59(42-30-20-16-12-3)56-64(70)69(9)58-66(72)74-54-41-29-35-47-61(46-34-28-40-53-73-65(71)57-60(44-31-21-17-13-4)45-33-25-23-19-15-11-2)68(8)52-55-75-76(67(5,6)7,62-48-36-26-37-49-62)63-50-38-27-39-51-63/h26-27,36-39,48-51,59-61H,10-25,28-35,40-47,52-58H2,1-9H3 |
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| InChIKey | PBNAZXICAVBYDC-UHFFFAOYSA-N |
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| XLogP | 16.98 |
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| TPSA | 85.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 49 |
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| Heavy Atoms | 76 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1075.77 |
| LogP ≤ 5 | 16.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate?
The IUPAC name of [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate (CID 171487452) is [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate.
What is the SMILES notation for [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate?
The canonical SMILES for [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate is CCCCCCCCC(CCCCCC)CC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CC(CCCCCC)CCCCCCCC)N(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate?
The InChIKey is PBNAZXICAVBYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H118N2O6Si/c1-10-14-18-22-24-32-43-59(42-30-20-16-12-3)56-64(70)69(9)58-66(72)74-54-41-29-35-47-61(46-34-28-40-53-73-65(71)57-60(44-31-21-17-13-4)45-33-25-23-19-15-11-2)68(8)52-55-75-76(67(5,6)7,62-48-36-26-37-49-62)63-50-38-27-39-51-63/h26-27,36-39,48-51,59-61H,10-25,28-35,40-47,52-58H2,1-9H3.
What are the key properties of [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate?
[6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate has a molecular weight of 1075.77 g/mol, XLogP of 16.98, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] 3-hexylundecanoate is sourced from PubChem (CID 171487452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).