3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol

C59H124N2O2SSi — CID 158617164

IUPAC3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol
SMILESCCCCCCCCCCCC[Si](CCCS)(OCCN(CCCCCCCCCC)CCCCCCCCCC)OCCN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C59H124N2O2SSi/c1-6-11-16-21-26-31-32-37-42-47-58-65(59-48-57-64,62-55-53-60(49-43-38-33-27-22-17-12-7-2)50-44-39-34-28-23-18-13-8-3)63-56-54-61(51-45-40-35-29-24-19-14-9-4)52-46-41-36-30-25-20-15-10-5/h64H,6-59H2,1-5H3
InChIKeyHXNNLNAWJBTEJX-UHFFFAOYSA-N
MW953.81 g/mol
LogP19.87
Rot. Bonds58

About 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol

3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol (PubChem CID 158617164) has the molecular formula C59H124N2O2SSi and a molecular weight of 953.81 g/mol. Its IUPAC name is 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol.

Molecular Properties

Compound Name3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol
PubChem CID158617164
Molecular FormulaC59H124N2O2SSi
Molecular Weight953.81 g/mol
Exact Mass952.92
IUPAC Name3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol
SMILESCCCCCCCCCCCC[Si](CCCS)(OCCN(CCCCCCCCCC)CCCCCCCCCC)OCCN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C59H124N2O2SSi/c1-6-11-16-21-26-31-32-37-42-47-58-65(59-48-57-64,62-55-53-60(49-43-38-33-27-22-17-12-7-2)50-44-39-34-28-23-18-13-8-3)63-56-54-61(51-45-40-35-29-24-19-14-9-4)52-46-41-36-30-25-20-15-10-5/h64H,6-59H2,1-5H3
InChIKeyHXNNLNAWJBTEJX-UHFFFAOYSA-N
XLogP19.87
TPSA24.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds58
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.81
LogP ≤ 519.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol
CID 172767663
3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol
CID 172786233
3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
CID 162233058
3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
CID 160526731
3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol
CID 159134516
4-[hexyl(pentyl)amino]butane-1-thiol
CID 23362522
N,N-dioctadecyloctadecan-1-amine;hydrochloride
CID 45050162
decyl-dipropoxy-propylsilane
CID 22228664
3-[ethoxy-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-tridecylsilyl]propane-1-thiol;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 160625351
butoxy-ethoxy-dioctylsilane
CID 89350080
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-dipentylhexadecan-1-amine
CID 139723811

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol?
The IUPAC name of 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol (CID 158617164) is 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol.
What is the SMILES notation for 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol?
The canonical SMILES for 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol is CCCCCCCCCCCC[Si](CCCS)(OCCN(CCCCCCCCCC)CCCCCCCCCC)OCCN(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol?
The InChIKey is HXNNLNAWJBTEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H124N2O2SSi/c1-6-11-16-21-26-31-32-37-42-47-58-65(59-48-57-64,62-55-53-60(49-43-38-33-27-22-17-12-7-2)50-44-39-34-28-23-18-13-8-3)63-56-54-61(51-45-40-35-29-24-19-14-9-4)52-46-41-36-30-25-20-15-10-5/h64H,6-59H2,1-5H3.
What are the key properties of 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol?
3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol has a molecular weight of 953.81 g/mol, XLogP of 19.87, 58 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol is sourced from PubChem (CID 158617164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).