12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide

C72H116N2O10S2Si2 — CID 58803876

IUPAC12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide
SMILESCC(C)(C)[Si](OCCOCCOCCOCCCCCCCCCCCC(=O)NCCSSCCNC(=O)CCCCCCCCCCCOCCOCCOCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H116N2O10S2Si2/c1-71(2,3)87(65-37-25-21-26-38-65,66-39-27-22-28-40-66)83-61-59-81-57-55-79-53-51-77-49-35-19-15-11-7-9-13-17-33-45-69(75)73-47-63-85-86-64-48-74-70(76)46-34-18-14-10-8-12-16-20-36-50-78-52-54-80-56-58-82-60-62-84-88(72(4,5)6,67-41-29-23-30-42-67)68-43-31-24-32-44-68/h21-32,37-44H,7-20,33-36,45-64H2,1-6H3,(H,73,75)(H,74,76)
InChIKeyWCPJHSGAJMDXNM-UHFFFAOYSA-N
MW1290.03 g/mol
LogP13.65
Rot. Bonds55

About 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide

12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide (PubChem CID 58803876) has the molecular formula C72H116N2O10S2Si2 and a molecular weight of 1290.03 g/mol. Its IUPAC name is 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide.

Molecular Properties

Compound Name12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide
PubChem CID58803876
Molecular FormulaC72H116N2O10S2Si2
Molecular Weight1290.03 g/mol
Exact Mass1288.76
IUPAC Name12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide
SMILESCC(C)(C)[Si](OCCOCCOCCOCCCCCCCCCCCC(=O)NCCSSCCNC(=O)CCCCCCCCCCCOCCOCCOCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H116N2O10S2Si2/c1-71(2,3)87(65-37-25-21-26-38-65,66-39-27-22-28-40-66)83-61-59-81-57-55-79-53-51-77-49-35-19-15-11-7-9-13-17-33-45-69(75)73-47-63-85-86-64-48-74-70(76)46-34-18-14-10-8-12-16-20-36-50-78-52-54-80-56-58-82-60-62-84-88(72(4,5)6,67-41-29-23-30-42-67)68-43-31-24-32-44-68/h21-32,37-44H,7-20,33-36,45-64H2,1-6H3,(H,73,75)(H,74,76)
InChIKeyWCPJHSGAJMDXNM-UHFFFAOYSA-N
XLogP13.65
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds55
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.03
LogP ≤ 513.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide?
The IUPAC name of 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide (CID 58803876) is 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide.
What is the SMILES notation for 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide?
The canonical SMILES for 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide is CC(C)(C)[Si](OCCOCCOCCOCCCCCCCCCCCC(=O)NCCSSCCNC(=O)CCCCCCCCCCCOCCOCCOCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide?
The InChIKey is WCPJHSGAJMDXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H116N2O10S2Si2/c1-71(2,3)87(65-37-25-21-26-38-65,66-39-27-22-28-40-66)83-61-59-81-57-55-79-53-51-77-49-35-19-15-11-7-9-13-17-33-45-69(75)73-47-63-85-86-64-48-74-70(76)46-34-18-14-10-8-12-16-20-36-50-78-52-54-80-56-58-82-60-62-84-88(72(4,5)6,67-41-29-23-30-42-67)68-43-31-24-32-44-68/h21-32,37-44H,7-20,33-36,45-64H2,1-6H3,(H,73,75)(H,74,76).
What are the key properties of 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide?
12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide has a molecular weight of 1290.03 g/mol, XLogP of 13.65, 55 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-N-[2-[2-[12-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]dodecanoylamino]ethyldisulfanyl]ethyl]dodecanamide is sourced from PubChem (CID 58803876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).