17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol

C86H176O7S2Si — CID 172759253

IUPAC17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCO[Si](CCCS)(OCCCCCCCCCCCC)OC(CCCS)CCCCCCCCCCCCC(OCCCCCCCCCCCC)(OCCCCCCCCCCCC)OOCCCCCCCCCCCCCC
InChIInChI=1S/C86H176O7S2Si/c1-6-11-16-21-26-31-36-38-39-43-50-57-64-71-81-91-96(84-73-83-95,90-80-70-63-56-49-35-30-25-20-15-10-5)92-85(75-72-82-94)74-65-58-51-44-40-41-45-52-59-66-76-86(87-77-67-60-53-46-33-28-23-18-13-8-3,88-78-68-61-54-47-34-29-24-19-14-9-4)93-89-79-69-62-55-48-42-37-32-27-22-17-12-7-2/h85,94-95H,6-84H2,1-5H3
InChIKeyLLNHWLDXHGKAGL-UHFFFAOYSA-N
MW1414.57 g/mol
LogP30.64
Rot. Bonds88

About 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol

17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol (PubChem CID 172759253) has the molecular formula C86H176O7S2Si and a molecular weight of 1414.57 g/mol. Its IUPAC name is 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol.

Molecular Properties

Compound Name17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol
PubChem CID172759253
Molecular FormulaC86H176O7S2Si
Molecular Weight1414.57 g/mol
Exact Mass1413.26
IUPAC Name17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCO[Si](CCCS)(OCCCCCCCCCCCC)OC(CCCS)CCCCCCCCCCCCC(OCCCCCCCCCCCC)(OCCCCCCCCCCCC)OOCCCCCCCCCCCCCC
InChIInChI=1S/C86H176O7S2Si/c1-6-11-16-21-26-31-36-38-39-43-50-57-64-71-81-91-96(84-73-83-95,90-80-70-63-56-49-35-30-25-20-15-10-5)92-85(75-72-82-94)74-65-58-51-44-40-41-45-52-59-66-76-86(87-77-67-60-53-46-33-28-23-18-13-8-3,88-78-68-61-54-47-34-29-24-19-14-9-4)93-89-79-69-62-55-48-42-37-32-27-22-17-12-7-2/h85,94-95H,6-84H2,1-5H3
InChIKeyLLNHWLDXHGKAGL-UHFFFAOYSA-N
XLogP30.64
TPSA64.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds88
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.57
LogP ≤ 530.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-trihexoxysilylpropane-1-thiol
CID 88832868
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
heptadecan-9-yloxy-methoxy-octyl-(9-octylheptadecan-9-yloxy)silane
CID 141037366
3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
CID 162233058
3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
CID 160526731
diethyl-octadecoxy-octan-4-yloxysilane
CID 91745529
diethyl-hexadecoxy-octan-4-yloxysilane
CID 91745179
2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane
CID 172745230
4-tridodecoxysilylbutane-2-thiol
CID 22227191
decoxy-diethyl-heptan-4-yloxysilane
CID 91742826
CID 177243868
CID 177243868
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840

Frequently Asked Questions

What is the IUPAC name of 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol?
The IUPAC name of 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol (CID 172759253) is 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol.
What is the SMILES notation for 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol?
The canonical SMILES for 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol is CCCCCCCCCCCCCCCCO[Si](CCCS)(OCCCCCCCCCCCC)OC(CCCS)CCCCCCCCCCCCC(OCCCCCCCCCCCC)(OCCCCCCCCCCCC)OOCCCCCCCCCCCCCC.
What is the InChIKey of 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol?
The InChIKey is LLNHWLDXHGKAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H176O7S2Si/c1-6-11-16-21-26-31-36-38-39-43-50-57-64-71-81-91-96(84-73-83-95,90-80-70-63-56-49-35-30-25-20-15-10-5)92-85(75-72-82-94)74-65-58-51-44-40-41-45-52-59-66-76-86(87-77-67-60-53-46-33-28-23-18-13-8-3,88-78-68-61-54-47-34-29-24-19-14-9-4)93-89-79-69-62-55-48-42-37-32-27-22-17-12-7-2/h85,94-95H,6-84H2,1-5H3.
What are the key properties of 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol?
17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol has a molecular weight of 1414.57 g/mol, XLogP of 30.64, 88 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-didodecoxy-4-[dodecoxy-hexadecoxy-(3-sulfanylpropyl)silyl]oxy-17-tetradecylperoxyheptadecane-1-thiol is sourced from PubChem (CID 172759253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).