2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI (CHEM032176)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:11:43 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032176
Identification
Common Name2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI
ClassSmall Molecule
DescriptionAlkaloid from peelings of Citrus unshiu (satsuma mandarin). 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI is found in citrus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N,A',n',a-cyclodi(4-methylaminobenzeneethanol)HMDB
Chemical FormulaC18H22N2O2
Average Molecular Mass298.380 g/mol
Monoisotopic Mass298.168 g/mol
CAS Registry Number124190-18-7
IUPAC Name2,9-dimethyl-2,9-diazatricyclo[10.2.2.2⁵,⁸]octadeca-1(14),5,7,12,15,17-hexaene-3,10-diol
Traditional Name2,9-dimethyl-2,9-diazatricyclo[10.2.2.2⁵,⁸]octadeca-1(14),5,7,12,15,17-hexaene-3,10-diol
SMILESCN1C(O)CC2=CC=C(C=C2)N(C)C(O)CC2=CC=C1C=C2
InChI IdentifierInChI=1S/C18H22N2O2/c1-19-15-7-3-14(4-8-15)12-18(22)20(2)16-9-5-13(6-10-16)11-17(19)21/h3-10,17-18,21-22H,11-12H2,1-2H3
InChI KeyZKYBZOKMKHPBAJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Benzenoid
  • Azacycle
  • Organoheterocyclic compound
  • Alkanolamine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility1.85 g/LALOGPS
logP2.37ALOGPS
logP3.06ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.16ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.94 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.87 m³·mol⁻¹ChemAxon
Polarizability31.88 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-001j-0090000000-3feb780734f95b79af09Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fmi-9026300000-1997fe56cfc124d6a38eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-3783e06a7a481a5f6608Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-b58a57a73d091a90ee74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-0a212ec23c8a4935869fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-bb2486640ee7d3619831Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-06f80890df9e7892bf37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l2-0090000000-4ee3bbd215348a8f82a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-1ff8a80a90c015635a67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-99942e497afc20914003Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0090000000-81a145da8d8120fc43d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-98af63196478b2a14f8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-1ecdd275e225fcd1491cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ta-0090000000-512ab542d3941f6822ddSpectrum
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 IDHMDB0038832
FooDB IDFDB018266
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 ID131752475
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.