[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate

C62H108N2O6Si — CID 171487460

About [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate

[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate (PubChem CID 171487460) has the molecular formula C62H108N2O6Si and a molecular weight of 1005.64 g/mol. Its IUPAC name is [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate.

Molecular Properties

• Compound Name: [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate
• PubChem CID: 171487460
• Molecular Formula: C62H108N2O6Si
• Molecular Weight: 1005.64 g/mol
• Exact Mass: 1004.80
• IUPAC Name: [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate
• SMILES: CCCCCCCCCC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CC(CCCCCC)CCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C62H108N2O6Si/c1-9-12-15-18-20-22-35-48-60(66)68-50-37-25-29-42-56(63(7)49-36-39-52-70-71(62(4,5)6,57-44-31-23-32-45-57)58-46-33-24-34-47-58)43-30-26-38-51-69-61(67)54-64(8)59(65)53-55(40-27-17-14-11-3)41-28-21-19-16-13-10-2/h23-24,31-34,44-47,55-56H,9-22,25-30,35-43,48-54H2,1-8H3
• InChIKey: GTCOPFHETFCXIP-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.64
LogP ≤ 5	15.18
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'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate?

The IUPAC name of [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate (CID 171487460) is [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate.

What is the SMILES notation for [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate?

The canonical SMILES for [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate is CCCCCCCCCC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CC(CCCCCC)CCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate?

The InChIKey is GTCOPFHETFCXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H108N2O6Si/c1-9-12-15-18-20-22-35-48-60(66)68-50-37-25-29-42-56(63(7)49-36-39-52-70-71(62(4,5)6,57-44-31-23-32-45-57)58-46-33-24-34-47-58)43-30-26-38-51-69-61(67)54-64(8)59(65)53-55(40-27-17-14-11-3)41-28-21-19-16-13-10-2/h23-24,31-34,44-47,55-56H,9-22,25-30,35-43,48-54H2,1-8H3.

What are the key properties of [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate?

[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate has a molecular weight of 1005.64 g/mol, XLogP of 15.18, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate is sourced from PubChem (CID 171487460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).