4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline

• ChemBase ID: 104233
• Molecular Formular: C25H31N3
• Molecular Mass: 373.53374
• Monoisotopic Mass: 373.25179801
• SMILES: CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3
• InChIKey: OAZWDJGLIYNYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline
• Synonyms: 4,4′,4′′-Methylidynetris(N,N-dimethylaniline); Leuco Crystal Violet; Leucocrystal Violet; 4,4',4''-Methylidynetris[N,N-dimethylbenzenamine; 4,4',4''-Methylidynetris[N,N-dimethylaniline; 4,4',4''-(Hexamethyltriamino)triphenylmethane; Leuco Basic Violet 3; Leucocrystal Violet; Leucomethyl Green; NSC 7338; Tris[4-(dimethylamino)phenyl]methane; Leuco Gentian Violet; 4,4',4''-Methylidynetris(N,N-dimethylaniline); LEUCOCRYSTAL VIOLET; LEUCO CRYSTAL VIOLET

Database IDs

• CAS Number: 603-48-5
• EC Number: 210-043-9
• MDL Number: MFCD00008314
• PubChem SID: 24853114; 162091659
• PubChem CID: 69048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.529054
• LogD (pH = 7.4): 5.8060293
• Log P: 5.8099947
• Molar Refractivity: 123.7246 cm^3
• Polarizability: 45.83222 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 175-177 °C(lit.); 175-177°C
• Absorption Wavelength: λmax 260 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: CH[C6H4N(CH3)2]3

DETAILS

Sigma Aldrich - 219215

Caution
Photo-ionization can cause color variations
Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - L330200

A metabolite of Gentian Violet in seafood products.

REFERENCES

• Rushing, L., et al.: J. Chromatogr., 700, 223 (1997)
• Ohtsu, H., et al.: J. Med. Chem., 45, 5037 (1997)
• Yin, D., et al.: Mol. Pharmacol., 63, 211 (1997)