N,N-Dimethyldodecylamine oxide (CHEM010507)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:23:22 UTC
Update Date2016-11-09 01:14:12 UTC
Accession NumberCHEM010507
Identification
Common NameN,N-Dimethyldodecylamine oxide
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Dimethylaurylamine oxideChEBI
Dimethyldodecylamine N-oxideChEBI
Dimethyldodecylamine oxideChEBI
Dodecyl(dimethyl)amine oxideChEBI
Dodecyldimethylamine oxideChEBI
Lauramine oxideChEBI
Lauryldimethylamine N-oxideChEBI
Lauryldimethylamine oxideChEBI
N,N-Dimethyldodecylamine oxideChEBI
N-Dodecyldimethylamine oxideChEBI
Ammonyx loMeSH
Hexyldimethylamine oxideMeSH
N,N-Dimethyldodecyclamine N-oxideMeSH
DDAOMeSH
LDAOMeSH
N-Dodecyl-N,N-dimethylamine N-oxideMeSH
N,N-Dimethyldodecylamine-N-oxideMeSH
Dodecyldimethylamine N-oxideMeSH
Chemical FormulaC14H31NO
Average Molecular Mass229.402 g/mol
Monoisotopic Mass229.241 g/mol
CAS Registry Number1643-20-5
IUPAC NameN,N-dimethyldodecanamine oxide
Traditional Namelauryl dimethylamine-N-oxide
SMILESCCCCCCCCCCCC[N+](C)(C)[O-]
InChI IdentifierInChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
InChI KeySYELZBGXAIXKHU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain alkyl amine oxides. These are aminoxides that carry an alkyl chain ranging from C10 to C24.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAminoxides
Direct ParentLong-chain alkyl amine oxides
Alternative Parents
Substituents
  • Long-chain alkyl amine oxide
  • Trialkyl amine oxide
  • Trisubstituted n-oxide
  • N-oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.00015 g/LALOGPS
logP2.23ALOGPS
logP3.95ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)4.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.88 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity72.71 m³·mol⁻¹ChemAxon
Polarizability31.08 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-9400000000-cf1bcbf584a74edc2a5bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-053r-5090000000-aa2a283929dbfc2371faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0290000000-67a2c1893492fbd8f80aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-4950000000-83fa1739a4db7a77da3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-2faf1d97a9d287ebf7fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-4e96be8e2b53d7a7c812Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1090000000-ffefebfec51761e174e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-7940000000-0599d73e70252f53d45bSpectrum
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 IDDB04147
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-14531
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID131762
PubChem Compound ID15433
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23025583
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23557206
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25425481
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25583305
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26250425
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26773608
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26860358
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27297397
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=27532319
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=27624936
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=27800626