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

C55H116N2O3SSi — CID 162233058

IUPAC3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCO[Si](CCCS)(OCCCCCCCC)OCCN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C55H116N2O3SSi/c1-6-11-16-21-26-30-34-39-45-56(46-40-35-31-27-22-17-12-7-2)49-52-59-62(55-44-54-61,58-51-43-38-25-20-15-10-5)60-53-50-57(47-41-36-32-28-23-18-13-8-3)48-42-37-33-29-24-19-14-9-4/h61H,6-55H2,1-5H3
InChIKeyZVRQBKHEBLTNLP-UHFFFAOYSA-N
MW913.70 g/mol
LogP17.82
Rot. Bonds55

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

3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol (PubChem CID 162233058) has the molecular formula C55H116N2O3SSi and a molecular weight of 913.70 g/mol. Its IUPAC name is 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol.

Molecular Properties

Compound Name3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
PubChem CID162233058
Molecular FormulaC55H116N2O3SSi
Molecular Weight913.70 g/mol
Exact Mass912.85
IUPAC Name3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCO[Si](CCCS)(OCCCCCCCC)OCCN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C55H116N2O3SSi/c1-6-11-16-21-26-30-34-39-45-56(46-40-35-31-27-22-17-12-7-2)49-52-59-62(55-44-54-61,58-51-43-38-25-20-15-10-5)60-53-50-57(47-41-36-32-28-23-18-13-8-3)48-42-37-33-29-24-19-14-9-4/h61H,6-55H2,1-5H3
InChIKeyZVRQBKHEBLTNLP-UHFFFAOYSA-N
XLogP17.82
TPSA34.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.70
LogP ≤ 517.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
CID 160526731
3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol
CID 159134516
3-trihexoxysilylpropane-1-thiol
CID 88832868
3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol
CID 172786233
3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol
CID 158617164
3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol
CID 172767663
4-[hexyl(pentyl)amino]butane-1-thiol
CID 23362522
3-trihexadecoxysilylpropan-1-amine
CID 87405617
sulfane;bis(trioctoxy(propyl)silane)
CID 23217623
1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol
CID 158997670
6-tripentoxysilylhexan-1-amine
CID 152508476
N,N-dioctadecyloctadecan-1-amine;hydrochloride
CID 45050162

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol?
The IUPAC name of 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol (CID 162233058) is 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol.
What is the SMILES notation for 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol?
The canonical SMILES for 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol is CCCCCCCCCCN(CCCCCCCCCC)CCO[Si](CCCS)(OCCCCCCCC)OCCN(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol?
The InChIKey is ZVRQBKHEBLTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H116N2O3SSi/c1-6-11-16-21-26-30-34-39-45-56(46-40-35-31-27-22-17-12-7-2)49-52-59-62(55-44-54-61,58-51-43-38-25-20-15-10-5)60-53-50-57(47-41-36-32-28-23-18-13-8-3)48-42-37-33-29-24-19-14-9-4/h61H,6-55H2,1-5H3.
What are the key properties of 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol?
3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol has a molecular weight of 913.70 g/mol, XLogP of 17.82, 55 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol is sourced from PubChem (CID 162233058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).