2,2,6,6-tetramethyl-4-({2,2,4,4,6-pentamethyl-6-[(trimethylsilyl)oxy]-3,5-dioxa-2,4,6-trisilanonan-9-yl}oxy)piperidine (CHEM044224)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:53:42 UTC
Update Date2016-11-09 01:23:05 UTC
Accession NumberCHEM044224
Identification
Common Name2,2,6,6-tetramethyl-4-({2,2,4,4,6-pentamethyl-6-[(trimethylsilyl)oxy]-3,5-dioxa-2,4,6-trisilanonan-9-yl}oxy)piperidine
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H51NO4Si4
Average Molecular Mass493.982 g/mol
Monoisotopic Mass493.290 g/mol
CAS Registry Number182635-99-0
IUPAC Name2,2,6,6-tetramethyl-4-({2,2,4,4,6-pentamethyl-6-[(trimethylsilyl)oxy]-3,5-dioxa-2,4,6-trisilanonan-9-yl}oxy)piperidine
Traditional Name2,2,6,6-tetramethyl-4-({2,2,4,4,6-pentamethyl-6-[(trimethylsilyl)oxy]-3,5-dioxa-2,4,6-trisilanonan-9-yl}oxy)piperidine
SMILESCC1(C)CC(CC(C)(C)N1)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C
InChI IdentifierInChI=1S/C21H51NO4Si4/c1-20(2)17-19(18-21(3,4)22-20)23-15-14-16-30(13,25-28(8,9)10)26-29(11,12)24-27(5,6)7/h19,22H,14-18H2,1-13H3
InChI KeyGBOJXOZBXODHLW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as siloxanes. These are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). The general structure of unbranched siloxanes is H3Si[OSiH2]nOSiH3. H3Si[OSiH2]nOSiH[OSiH2OSiH3]2 is an example of a branched siloxane. By extension hydrocarbyl derivatives are commonly included.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentSiloxanes
Alternative Parents
Substituents
  • Siloxane
  • Piperidine
  • Trialkylheterosilane
  • Dialkyl ether
  • Secondary aliphatic amine
  • Ether
  • Secondary amine
  • Organoheterocyclic compound
  • Organic metalloid salt
  • Azacycle
  • Organoheterosilane
  • Amine
  • Organic salt
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00014 g/LALOGPS
logP5.79ALOGPS
logP3.96ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)10.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area48.95 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity116.61 m³·mol⁻¹ChemAxon
Polarizability55.12 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1301900000-0cf1e711bf150481ef05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9812200000-a8ff6f1572907d4bb3a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9512000000-34e48ca5a9621207715dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004m-0290500000-e18f90c07bde8199d892Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-3921200000-5d5c76112b905a017b02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-5900000000-8e5a7665eda203ef6601Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID21351936
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available