Methanaminium, N-[4-[[4-(dimethylamino)phenyl][4-(phenylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1) (CHEM011314)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:36:38 UTC
Update Date2016-11-09 01:14:22 UTC
Accession NumberCHEM011314
Identification
Common NameMethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-(phenylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1)
ClassSmall Molecule
DescriptionAn iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4-((4-Anilino-1-naphthyl)(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium chlorideChEBI
Basic blue 26ChEBI
C.I. 44045ChEBI
C.I. basic blue 26ChEBI
Victoria blueChEBI
Victoria pure blue bChEBI
4-(alpha-(4-anilino-1-Naphthyl)-P-dimethylamino)benzylidene-2,5-cyclohexadien-1-ylidenedimethyl ammonium chlorideMeSH
Victoria blue bMeSH
Chemical FormulaC33H32ClN3
Average Molecular Mass506.090 g/mol
Monoisotopic Mass505.228 g/mol
CAS Registry Number2580-56-5
IUPAC Name4-{[4-(dimethylamino)phenyl][4-(phenylimino)-1,4-dihydronaphthalen-1-ylidene]methyl}-N,N-dimethylaniline hydrochloride
Traditional Name4-{[4-(dimethylamino)phenyl][4-(phenylimino)naphthalen-1-ylidene]methyl}-N,N-dimethylaniline hydrochloride
SMILESCl.CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(=NC2=CC=CC=C2)C2=CC=CC=C12
InChI IdentifierInChI=1S/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H
InChI KeyLLWJPGAKXJBKKA-UHFFFAOYSA-N
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
  • Naphthalene
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Secondary ketimine
  • Azomethine
  • Tertiary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic salt
  • Amine
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic chloride salt
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility0.00014 g/LALOGPS
logP7.17ALOGPS
logP7.77ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity166.67 m³·mol⁻¹ChemAxon
Polarizability55.97 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-ec6be3c47dab83504fecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-ec6be3c47dab83504fecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000090000-ec6be3c47dab83504fecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-68d767070a968a134a17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-68d767070a968a134a17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000090000-68d767070a968a134a17Spectrum
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 ID87651
PubChem Compound ID17407
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23988533
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25428635