Ethanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, chloride (CHEM011095)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:32:49 UTC
Update Date2016-11-09 01:14:19 UTC
Accession NumberCHEM011095
Identification
Common NameEthanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, chloride
ClassSmall Molecule
DescriptionAn organic chloride salt that is the monochloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4-(Bis(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)diethylammonium chlorideChEBI
Basic violet 4ChEBI
C.I. 42600ChEBI
C.I. basic violet 4ChEBI
Ethyl crystal violetChEBI
(4-(Bis(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)diethylammoniumMeSH
N-(4-(Bis(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethylethanaminiumMeSH
Ethyl violetMeSH
Ethyl violet chlorideMeSH
Ethyl violet molybdatephosphateMeSH
Chemical FormulaC31H42ClN3
Average Molecular Mass492.150 g/mol
Monoisotopic Mass491.307 g/mol
CAS Registry Number2390-59-2
IUPAC Name4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride
Traditional Name4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride
SMILES[Cl-].CCN(CC)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC
InChI IdentifierInChI=1S/C31H42N3.ClH/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1
InChI KeyJVICFMRAVNKDOE-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
  • Tertiary aliphatic/aromatic amine
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Azomethine
  • Secondary ketimine
  • Tertiary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic salt
  • Organic chloride salt
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.00043 g/LALOGPS
logP2.55ALOGPS
logP3.54ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)5.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.49 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity174.5 m³·mol⁻¹ChemAxon
Polarizability57.17 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-54f6449cf316dc5cb5f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000900000-54f6449cf316dc5cb5f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000900000-54f6449cf316dc5cb5f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-cb367e0bfeaf57a143ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-cb367e0bfeaf57a143ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000900000-cb367e0bfeaf57a143ecSpectrum
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 ID88010
PubChem Compound IDNot Available
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=15922353
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20086192
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2105069
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22748361
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24735461
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25259784
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25685468