didodecyl(3-ethoxysilylpropyl)sulfanium

C29H63OSSi+ — CID 172705236

IUPACdidodecyl(3-ethoxysilylpropyl)sulfanium
SMILESCCCCCCCCCCCC[S+](CCCCCCCCCCCC)CCC[SiH2]OCC
InChIInChI=1S/C29H63OSSi/c1-4-7-9-11-13-15-17-19-21-23-26-31(28-25-29-32-30-6-3)27-24-22-20-18-16-14-12-10-8-5-2/h4-29,32H2,1-3H3/q+1
InChIKeyDMOKCPLNXIMRDM-UHFFFAOYSA-N
MW487.98 g/mol
LogP9.38
Rot. Bonds28

About didodecyl(3-ethoxysilylpropyl)sulfanium

didodecyl(3-ethoxysilylpropyl)sulfanium (PubChem CID 172705236) has the molecular formula C29H63OSSi+ and a molecular weight of 487.98 g/mol. Its IUPAC name is didodecyl(3-ethoxysilylpropyl)sulfanium.

Molecular Properties

Compound Namedidodecyl(3-ethoxysilylpropyl)sulfanium
PubChem CID172705236
Molecular FormulaC29H63OSSi+
Molecular Weight487.98 g/mol
Exact Mass487.44
IUPAC Namedidodecyl(3-ethoxysilylpropyl)sulfanium
SMILESCCCCCCCCCCCC[S+](CCCCCCCCCCCC)CCC[SiH2]OCC
InChIInChI=1S/C29H63OSSi/c1-4-7-9-11-13-15-17-19-21-23-26-31(28-25-29-32-30-6-3)27-24-22-20-18-16-14-12-10-8-5-2/h4-29,32H2,1-3H3/q+1
InChIKeyDMOKCPLNXIMRDM-UHFFFAOYSA-N
XLogP9.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethoxy(hexyl)silane;hydrofluoride
CID 174883569
didodecoxy(3-ethoxysilylpropyl)sulfanium
CID 172824965
hexyl(dipentyl)sulfanium
CID 141102633
trioctylsulfanium
CID 21452185
fluoroform;trioctylsulfanium
CID 162048426
octyl(octylsilyloxy)silane
CID 151438773
ethoxy(4-methylpentyl)silane
CID 172827034
decane;ruthenium
CID 160818595
ethoxy(2-methylnonadecan-2-yl)silane
CID 173228769
butyl(2-ethoxyethoxy)silane
CID 174932495
methyl-octadecyl-octylsulfanium
CID 88709948
(2-methylpropan-2-yl)oxy-undecylsilane
CID 174595144

Frequently Asked Questions

What is the IUPAC name of didodecyl(3-ethoxysilylpropyl)sulfanium?
The IUPAC name of didodecyl(3-ethoxysilylpropyl)sulfanium (CID 172705236) is didodecyl(3-ethoxysilylpropyl)sulfanium.
What is the SMILES notation for didodecyl(3-ethoxysilylpropyl)sulfanium?
The canonical SMILES for didodecyl(3-ethoxysilylpropyl)sulfanium is CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CCC[SiH2]OCC.
What is the InChIKey of didodecyl(3-ethoxysilylpropyl)sulfanium?
The InChIKey is DMOKCPLNXIMRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H63OSSi/c1-4-7-9-11-13-15-17-19-21-23-26-31(28-25-29-32-30-6-3)27-24-22-20-18-16-14-12-10-8-5-2/h4-29,32H2,1-3H3/q+1.
What are the key properties of didodecyl(3-ethoxysilylpropyl)sulfanium?
didodecyl(3-ethoxysilylpropyl)sulfanium has a molecular weight of 487.98 g/mol, XLogP of 9.38, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl(3-ethoxysilylpropyl)sulfanium is sourced from PubChem (CID 172705236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).