1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane (CHEM043466)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:56:48 UTC
Update Date2016-11-09 01:22:55 UTC
Accession NumberCHEM043466
Identification
Common Name1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC13H19N4
Average Molecular Mass231.322 g/mol
Monoisotopic Mass231.160 g/mol
CAS Registry Number5400-93-1
IUPAC Name1-benzyl-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium
Traditional Name1-benzyl-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium
SMILESC(C1=CC=CC=C1)[N+]12CN3CN(CN(C3)C1)C2
InChI IdentifierInChI=1S/C13H19N4/c1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17/h1-5H,6-12H2/q+1
InChI KeyZEBQXLTZNFGHKI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylamines
Direct ParentBenzylamines
Alternative Parents
Substituents
  • Benzylamine
  • Triazinane
  • 1,3,5-triazinane
  • Tetraalkylammonium salt
  • Azacycle
  • Organoheterocyclic compound
  • Aminal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility13.7 g/LALOGPS
logP-1.6ALOGPS
logP-2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-1ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.52 m³·mol⁻¹ChemAxon
Polarizability25.19 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-f5b5802bb9e2eb14e489Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2090000000-0aa09933d5db1af53168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3900000000-2bd10e1ad9880b9682edSpectrum
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 ID407900
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available