[11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate

C65H114N2O6Si — CID 171487453

IUPAC[11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate
SMILESCCCCCCCC(CCCCC)CCC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CCC(CCCC)CCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H114N2O6Si/c1-10-14-18-20-27-41-58(39-25-16-12-3)49-51-63(69)71-53-35-23-28-42-59(43-29-24-36-54-72-64(70)56-67(9)62(68)50-48-57(38-17-13-4)40-26-19-15-11-2)66(8)52-34-37-55-73-74(65(5,6)7,60-44-30-21-31-45-60)61-46-32-22-33-47-61/h21-22,30-33,44-47,57-59H,10-20,23-29,34-43,48-56H2,1-9H3
InChIKeyIAHDYFPQJJTNPC-UHFFFAOYSA-N
MW1047.72 g/mol
LogP16.20
Rot. Bonds47

About [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate

[11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate (PubChem CID 171487453) has the molecular formula C65H114N2O6Si and a molecular weight of 1047.72 g/mol. Its IUPAC name is [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate.

Molecular Properties

Compound Name[11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate
PubChem CID171487453
Molecular FormulaC65H114N2O6Si
Molecular Weight1047.72 g/mol
Exact Mass1046.84
IUPAC Name[11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate
SMILESCCCCCCCC(CCCCC)CCC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CCC(CCCC)CCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H114N2O6Si/c1-10-14-18-20-27-41-58(39-25-16-12-3)49-51-63(69)71-53-35-23-28-42-59(43-29-24-36-54-72-64(70)56-67(9)62(68)50-48-57(38-17-13-4)40-26-19-15-11-2)66(8)52-34-37-55-73-74(65(5,6)7,60-44-30-21-31-45-60)61-46-32-22-33-47-61/h21-22,30-33,44-47,57-59H,10-20,23-29,34-43,48-56H2,1-9H3
InChIKeyIAHDYFPQJJTNPC-UHFFFAOYSA-N
XLogP16.20
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.72
LogP ≤ 516.20
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 [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate?
The IUPAC name of [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate (CID 171487453) is [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate.
What is the SMILES notation for [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate?
The canonical SMILES for [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate is CCCCCCCC(CCCCC)CCC(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)CCC(CCCC)CCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate?
The InChIKey is IAHDYFPQJJTNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H114N2O6Si/c1-10-14-18-20-27-41-58(39-25-16-12-3)49-51-63(69)71-53-35-23-28-42-59(43-29-24-36-54-72-64(70)56-67(9)62(68)50-48-57(38-17-13-4)40-26-19-15-11-2)66(8)52-34-37-55-73-74(65(5,6)7,60-44-30-21-31-45-60)61-46-32-22-33-47-61/h21-22,30-33,44-47,57-59H,10-20,23-29,34-43,48-56H2,1-9H3.
What are the key properties of [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate?
[11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate has a molecular weight of 1047.72 g/mol, XLogP of 16.20, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-[4-butyldecanoyl(methyl)amino]acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 4-pentylundecanoate is sourced from PubChem (CID 171487453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).