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

C48H102N2O2SSi — CID 172786233

IUPAC3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCO[Si](C)(CCCS)OCCN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C48H102N2O2SSi/c1-6-10-14-18-22-26-30-34-39-49(40-35-31-27-23-19-15-11-7-2)43-45-51-54(5,48-38-47-53)52-46-44-50(41-36-32-28-24-20-16-12-8-3)42-37-33-29-25-21-17-13-9-4/h53H,6-48H2,1-5H3
InChIKeyOXVRJCJSOXRRHE-UHFFFAOYSA-N
MW799.51 g/mol
LogP15.58
Rot. Bonds47

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

3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol (PubChem CID 172786233) has the molecular formula C48H102N2O2SSi and a molecular weight of 799.51 g/mol. Its IUPAC name is 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol.

Molecular Properties

Compound Name3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol
PubChem CID172786233
Molecular FormulaC48H102N2O2SSi
Molecular Weight799.51 g/mol
Exact Mass798.74
IUPAC Name3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCO[Si](C)(CCCS)OCCN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C48H102N2O2SSi/c1-6-10-14-18-22-26-30-34-39-49(40-35-31-27-23-19-15-11-7-2)43-45-51-54(5,48-38-47-53)52-46-44-50(41-36-32-28-24-20-16-12-8-3)42-37-33-29-25-21-17-13-9-4/h53H,6-48H2,1-5H3
InChIKeyOXVRJCJSOXRRHE-UHFFFAOYSA-N
XLogP15.58
TPSA24.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.51
LogP ≤ 515.58
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-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol
CID 158617164
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
3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol
CID 172767663
3-[bis[2-(dimethylamino)ethoxy]-methylsilyl]propane-1-thiol
CID 160591949
4-[hexyl(pentyl)amino]butane-1-thiol
CID 23362522
hexadecyl-methyl-dipropoxysilane
CID 22228671
decyl-methyl-dipropoxysilane
CID 22228658
dibutoxy-methyl-octylsilane
CID 54173263
N,N-dioctadecyloctadecan-1-amine;hydrochloride
CID 45050162
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol?
The IUPAC name of 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol (CID 172786233) is 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol.
What is the SMILES notation for 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol?
The canonical SMILES for 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol is CCCCCCCCCCN(CCCCCCCCCC)CCO[Si](C)(CCCS)OCCN(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol?
The InChIKey is OXVRJCJSOXRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N2O2SSi/c1-6-10-14-18-22-26-30-34-39-49(40-35-31-27-23-19-15-11-7-2)43-45-51-54(5,48-38-47-53)52-46-44-50(41-36-32-28-24-20-16-12-8-3)42-37-33-29-25-21-17-13-9-4/h53H,6-48H2,1-5H3.
What are the key properties of 3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol?
3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol has a molecular weight of 799.51 g/mol, XLogP of 15.58, 47 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]-methylsilyl]propane-1-thiol is sourced from PubChem (CID 172786233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).