Methanaminium, N-[4-[5-[4-dimethylamino)phenyl]-1,5-diphenyl-2,4-pentadien-1-ylidene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, 1,1,1-trifluoromethanesulfonate (1:1) (CHEM008932)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:55:17 UTC
Update Date2016-11-09 01:13:53 UTC
Accession NumberCHEM008932
Identification
Common NameMethanaminium, N-[4-[5-[4-dimethylamino)phenyl]-1,5-diphenyl-2,4-pentadien-1-ylidene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, 1,1,1-trifluoromethanesulfonate (1:1)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-{5-[4-(dimethylamino)phenyl]-1,5-diphenylpenta-2,4-dien-1-ylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium trifluoromethanesulfonic acidGenerator
4-{5-[4-(dimethylamino)phenyl]-1,5-diphenylpenta-2,4-dien-1-ylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium trifluoromethanesulphonateGenerator
4-{5-[4-(dimethylamino)phenyl]-1,5-diphenylpenta-2,4-dien-1-ylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium trifluoromethanesulphonic acidGenerator
Chemical FormulaC34H33F3N2O3S
Average Molecular Mass606.700 g/mol
Monoisotopic Mass606.216 g/mol
CAS Registry Number100237-71-6
IUPAC Name4-{5-[4-(dimethylamino)phenyl]-1,5-diphenylpenta-2,4-dien-1-ylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium trifluoromethanesulfonate
Traditional Name4-{5-[4-(dimethylamino)phenyl]-1,5-diphenylpenta-2,4-dien-1-ylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium triflate
SMILES[O-]S(=O)(=O)C(F)(F)F.CN(C)C1=CC=C(C=C1)C(=CC=CC(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C33H33N2.CHF3O3S/c1-34(2)30-22-18-28(19-23-30)32(26-12-7-5-8-13-26)16-11-17-33(27-14-9-6-10-15-27)29-20-24-31(25-21-29)35(3)4;2-1(3,4)8(5,6)7/h5-25H,1-4H3;(H,5,6,7)/q+1;/p-1
InChI KeyHTWLWPPAYNXDSQ-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Monoterpenoid
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Styrene
  • Secondary ketimine
  • Azomethine
  • Tertiary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic 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 Solubility2.0e-05 g/LALOGPS
logP4.75ALOGPS
logP3.86ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)4.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.25 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity176.59 m³·mol⁻¹ChemAxon
Polarizability55.5 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-01d16cf75f0dcf7cf047Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-01d16cf75f0dcf7cf047Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000009000-01d16cf75f0dcf7cf047Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000009000-aa1314affb6be9fe4a70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000009000-aa1314affb6be9fe4a70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000009000-aa1314affb6be9fe4a70Spectrum
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 ID153842
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available