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

C62H108N2O6Si — CID 171487460

IUPAC[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate
SMILESCCCCCCCCCC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CC(CCCCCC)CCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=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
InChIKeyGTCOPFHETFCXIP-UHFFFAOYSA-N
MW1005.64 g/mol
LogP15.18
Rot. Bonds45

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 CID171487460
Molecular FormulaC62H108N2O6Si
Molecular Weight1005.64 g/mol
Exact Mass1004.80
IUPAC Name[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-[2-[3-hexylundecanoyl(methyl)amino]acetyl]oxyundecyl] decanoate
SMILESCCCCCCCCCC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CC(CCCCCC)CCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=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
InChIKeyGTCOPFHETFCXIP-UHFFFAOYSA-N
XLogP15.18
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.64
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[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).