3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol

C65H136N2O3SSi — CID 160526731

IUPAC3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCO[Si](CCCS)(OCCCCCCCCCC)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C65H136N2O3SSi/c1-6-11-16-21-26-31-35-39-44-49-55-66(56-50-45-40-36-32-27-22-17-12-7-2)59-62-69-72(65-54-64-71,68-61-53-48-43-30-25-20-15-10-5)70-63-60-67(57-51-46-41-37-33-28-23-18-13-8-3)58-52-47-42-38-34-29-24-19-14-9-4/h71H,6-65H2,1-5H3
InChIKeyQUZQLKTZJLSQTC-UHFFFAOYSA-N
MW1053.97 g/mol
LogP21.72
Rot. Bonds65

About 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol

3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol (PubChem CID 160526731) has the molecular formula C65H136N2O3SSi and a molecular weight of 1053.97 g/mol. Its IUPAC name is 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol.

Molecular Properties

Compound Name3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
PubChem CID160526731
Molecular FormulaC65H136N2O3SSi
Molecular Weight1053.97 g/mol
Exact Mass1053.00
IUPAC Name3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCO[Si](CCCS)(OCCCCCCCCCC)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C65H136N2O3SSi/c1-6-11-16-21-26-31-35-39-44-49-55-66(56-50-45-40-36-32-27-22-17-12-7-2)59-62-69-72(65-54-64-71,68-61-53-48-43-30-25-20-15-10-5)70-63-60-67(57-51-46-41-37-33-28-23-18-13-8-3)58-52-47-42-38-34-29-24-19-14-9-4/h71H,6-65H2,1-5H3
InChIKeyQUZQLKTZJLSQTC-UHFFFAOYSA-N
XLogP21.72
TPSA34.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds65
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.97
LogP ≤ 521.72
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-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
CID 162233058
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-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol?
The IUPAC name of 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol (CID 160526731) is 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol.
What is the SMILES notation for 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol?
The canonical SMILES for 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCO[Si](CCCS)(OCCCCCCCCCC)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol?
The InChIKey is QUZQLKTZJLSQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H136N2O3SSi/c1-6-11-16-21-26-31-35-39-44-49-55-66(56-50-45-40-36-32-27-22-17-12-7-2)59-62-69-72(65-54-64-71,68-61-53-48-43-30-25-20-15-10-5)70-63-60-67(57-51-46-41-37-33-28-23-18-13-8-3)58-52-47-42-38-34-29-24-19-14-9-4/h71H,6-65H2,1-5H3.
What are the key properties of 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol?
3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol has a molecular weight of 1053.97 g/mol, XLogP of 21.72, 65 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol is sourced from PubChem (CID 160526731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).