2-Hydroxyethyl-dimethyl-[3-(3-sulfopropyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino)propyl]ammonium hydroxide (CHEM012175)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:50:50 UTC
Update Date2016-11-09 01:14:31 UTC
Accession NumberCHEM012175
Identification
Common Name2-Hydroxyethyl-dimethyl-[3-(3-sulfopropyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino)propyl]ammonium hydroxide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[3-(N-{3-[hydroxy(oxido)oxo--sulphanyl]propyl}1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonamido)propyl](2-hydroxyethyl)dimethylazaniumGenerator
[3-(N-{3-[hydroxy(oxido)oxo-λ⁶-sulphanyl]propyl}1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonamido)propyl](2-hydroxyethyl)dimethylazaniumGenerator
Chemical FormulaC16H24F13N2O6S2
Average Molecular Mass651.480 g/mol
Monoisotopic Mass651.087 g/mol
CAS Registry Number38850-58-7
IUPAC Name[({3-[(2-hydroxyethyl)dimethylazaniumyl]propyl}(3-sulfopropyl)amino)(oxido)(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda4-sulfanyl]oxidanyl
Traditional Name[({3-[(2-hydroxyethyl)dimethylammonio]propyl}(3-sulfopropyl)amino)(oxido)(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda4-sulfanyl]oxidanyl
SMILESC[N+](C)(CCO)CCCN(CCCS(O)(=O)=O)S([O])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C16H24F13N2O6S2/c1-31(2,8-9-32)7-3-5-30(6-4-10-38(33,34)35)39(36,37)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h32H,3-10H2,1-2H3,(H-,33,34,35,36)
InChI KeyGQMQNHJTPOSWMM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Quaternary ammonium salt
  • Organosulfonic acid
  • Tetraalkylammonium salt
  • Sulfonyl
  • Alkanesulfonic acid
  • 1,2-aminoalcohol
  • Alkanolamine
  • Organic nitrogen compound
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.027 g/LALOGPS
logP1.6ALOGPS
logP-2.6ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)4.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity117.61 m³·mol⁻¹ChemAxon
Polarizability46.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0702209000-366c133b38025e958351Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-5958034000-8783532d08fd6ad8266dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bc-4900000000-32d7fda7a987439b4f3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2920002000-b5af99695f9772a0cea9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9003001000-4180ebc3e6f1deec75e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9231000000-34a5b714e98ca019c1f0Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available