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

C57H120N2O3SSi — CID 159134516

IUPAC3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCO[Si](CCCS)(OCC)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C57H120N2O3SSi/c1-6-11-15-19-23-27-31-35-39-43-48-58(49-44-40-36-32-28-24-20-16-12-7-2)52-54-61-64(60-10-5,57-47-56-63)62-55-53-59(50-45-41-37-33-29-25-21-17-13-8-3)51-46-42-38-34-30-26-22-18-14-9-4/h63H,6-57H2,1-5H3
InChIKeyKHHVWYJXIAJVMC-UHFFFAOYSA-N
MW941.75 g/mol
LogP18.60
Rot. Bonds57

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

3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol (PubChem CID 159134516) has the molecular formula C57H120N2O3SSi and a molecular weight of 941.75 g/mol. Its IUPAC name is 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol.

Molecular Properties

Compound Name3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol
PubChem CID159134516
Molecular FormulaC57H120N2O3SSi
Molecular Weight941.75 g/mol
Exact Mass940.88
IUPAC Name3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCO[Si](CCCS)(OCC)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C57H120N2O3SSi/c1-6-11-15-19-23-27-31-35-39-43-48-58(49-44-40-36-32-28-24-20-16-12-7-2)52-54-61-64(60-10-5,57-47-56-63)62-55-53-59(50-45-41-37-33-29-25-21-17-13-8-3)51-46-42-38-34-30-26-22-18-14-9-4/h63H,6-57H2,1-5H3
InChIKeyKHHVWYJXIAJVMC-UHFFFAOYSA-N
XLogP18.60
TPSA34.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.75
LogP ≤ 518.60
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-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
CID 160526731
3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol
CID 172786233
3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol
CID 158617164
3-trihexoxysilylpropane-1-thiol
CID 88832868
3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol
CID 172767663
azane;3-triethoxysilylpropane-1-thiol
CID 174882567
N,N-dibutyl-8-[[8-(dibutylamino)octyl-diethoxysilyl]oxy-diethoxysilyl]octan-1-amine
CID 171623492
29-triethoxysilylnonacosane-1-thiol
CID 87683851
20-triethoxysilylicosane-1-thiol
CID 87684173
triethoxy(henicosyl)silane
CID 141362894
4-[hexyl(pentyl)amino]butane-1-thiol
CID 23362522

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol?
The IUPAC name of 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol (CID 159134516) is 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol.
What is the SMILES notation for 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol?
The canonical SMILES for 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCO[Si](CCCS)(OCC)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol?
The InChIKey is KHHVWYJXIAJVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H120N2O3SSi/c1-6-11-15-19-23-27-31-35-39-43-48-58(49-44-40-36-32-28-24-20-16-12-7-2)52-54-61-64(60-10-5,57-47-56-63)62-55-53-59(50-45-41-37-33-29-25-21-17-13-8-3)51-46-42-38-34-30-26-22-18-14-9-4/h63H,6-57H2,1-5H3.
What are the key properties of 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol?
3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol has a molecular weight of 941.75 g/mol, XLogP of 18.60, 57 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol is sourced from PubChem (CID 159134516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).