1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol

C36H78N2O3SSi — CID 158997670

IUPAC1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol
SMILESCCCCCCCCCCCCCCCCCCO[Si](CCC(S)CCCCCCC)(OCCN(C)C)OCCN(C)C
InChIInChI=1S/C36H78N2O3SSi/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-32-39-43(40-33-30-37(3)4,41-34-31-38(5)6)35-29-36(42)28-26-24-12-10-8-2/h36,42H,7-35H2,1-6H3
InChIKeyJQYCURHAZNCPGS-UHFFFAOYSA-N
MW647.18 g/mol
LogP10.41
Rot. Bonds35

About 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol

1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol (PubChem CID 158997670) has the molecular formula C36H78N2O3SSi and a molecular weight of 647.18 g/mol. Its IUPAC name is 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol.

Molecular Properties

Compound Name1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol
PubChem CID158997670
Molecular FormulaC36H78N2O3SSi
Molecular Weight647.18 g/mol
Exact Mass646.55
IUPAC Name1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol
SMILESCCCCCCCCCCCCCCCCCCO[Si](CCC(S)CCCCCCC)(OCCN(C)C)OCCN(C)C
InChIInChI=1S/C36H78N2O3SSi/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-32-39-43(40-33-30-37(3)4,41-34-31-38(5)6)35-29-36(42)28-26-24-12-10-8-2/h36,42H,7-35H2,1-6H3
InChIKeyJQYCURHAZNCPGS-UHFFFAOYSA-N
XLogP10.41
TPSA34.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.18
LogP ≤ 510.41
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

1-[bis[2-(dimethylamino)ethoxy]-ethylsilyl]decane-3-thiol
CID 158943324
4-tridodecoxysilylbutane-2-thiol
CID 22227191
3-trihexoxysilylpropane-1-thiol
CID 88832868
3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
CID 162233058
3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
CID 160526731
dodecane-6-thiol
CID 18757094
1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol
CID 87685285
sulfane;bis(trioctoxy(propyl)silane)
CID 23217623
tributoxy(3-chlorooctyl)silane
CID 87204005
N,N-dimethyl-3-tris[(Z)-dec-4-enoxy]silylpropan-1-amine
CID 164755016
tetratriacontane-1,17-dithiol
CID 57207387
3-trihexadecoxysilylpropan-1-amine
CID 87405617

Frequently Asked Questions

What is the IUPAC name of 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol?
The IUPAC name of 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol (CID 158997670) is 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol.
What is the SMILES notation for 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol?
The canonical SMILES for 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol is CCCCCCCCCCCCCCCCCCO[Si](CCC(S)CCCCCCC)(OCCN(C)C)OCCN(C)C.
What is the InChIKey of 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol?
The InChIKey is JQYCURHAZNCPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78N2O3SSi/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-32-39-43(40-33-30-37(3)4,41-34-31-38(5)6)35-29-36(42)28-26-24-12-10-8-2/h36,42H,7-35H2,1-6H3.
What are the key properties of 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol?
1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol has a molecular weight of 647.18 g/mol, XLogP of 10.41, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol is sourced from PubChem (CID 158997670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).