Trimethidinium methyl sulfate (CHEM018746)

Record Information
Version1.0
Creation Date2016-05-22 05:30:08 UTC
Update Date2026-04-03 14:31:31 UTC
Accession NumberCHEM018746
Identification
Common NameTrimethidinium methyl sulfate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,8,8-Tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium dimethyl sulfuric acidGenerator
1,3,8,8-Tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium dimethyl sulphateGenerator
1,3,8,8-Tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium dimethyl sulphuric acidGenerator
Methocamphone methylsulfateChEMBL
Trimethidinium methosulphateChEMBL
Methocamphone methylsulfuric acidGenerator
Methocamphone methylsulphateGenerator
Methocamphone methylsulphuric acidGenerator
Methyl sulfuric acid;trimethyl-[3-(3,5,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azaniumGenerator
Methyl sulphate;trimethyl-[3-(3,5,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azaniumGenerator
Methyl sulphuric acid;trimethyl-[3-(3,5,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azaniumGenerator
Trimethidinium methosulfateGenerator
Trimethidinium methosulfuric acidGenerator
Trimethidinium methosulphuric acidGenerator
CamphidoniumMeSH
Chemical FormulaC19H42N2O8S2
Average Molecular Mass490.670 g/mol
Monoisotopic Mass490.238 g/mol
CAS Registry Number14149-43-0
IUPAC Name1,3,8,8-tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium dimethyl sulfate
Traditional Name1,3,8,8-tetramethyl-3-[3-(trimethylammonio)propyl]-3-azabicyclo[3.2.1]octan-3-ium bis(methyl sulfate(1-))
SMILESCOS([O-])(=O)=O.COS([O-])(=O)=O.CC1(C)C2CCC1(C)C[N+](C)(CCC[N+](C)(C)C)C2
InChI IdentifierInChI=1S/C17H36N2.2CH4O4S/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6;2*1-5-6(2,3)4/h15H,8-14H2,1-7H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChI KeyZOSQTCOGKFRDET-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzepanes
Sub ClassNot Available
Direct ParentAzepanes
Alternative Parents
Substituents
  • Azepane
  • Piperidine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Azacycle
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.005 g/LALOGPS
logP-0.36ALOGPS
logP-6ChemAxon
logS-5ALOGPS
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.4 m³·mol⁻¹ChemAxon
Polarizability34.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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 ID26483
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References