4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-bis(2H3)methylaniline

• ChemBase ID: 157238
• Molecular Formular: C25H31N3
• Molecular Mass: 373.53374
• Monoisotopic Mass: 373.25179801
• SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)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-bis(^2H₃)methylaniline; 4-({4-[bis(^2H₃)methylamino]phenyl}[4-(dimethylamino)phenyl]methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-{bis[4-(dimethylamino)phenyl]methyl}-N,N-bis(^2H₃)methylaniline; 4-({4-[bis(^2H₃)methylamino]phenyl}[4-(dimethylamino)phenyl]methyl)-N,N-dimethylaniline
• Synonyms: Bis(4-dimethylaminophenyl)-4-dimethylamino-d6-phenylmethane; Leucocrystal Violet-d6; Leucomethyl Green-d6; NSC 7338-d6; Tris[4-(dimethylamino)phenyl]methane-d6; Leuco Gentian Violet-d6; 4,4',4''-Methylidynetris[N,N-dimethylbenzenamine-d6; 4,4',4''-Methylidynetris[N,N-dimethylaniline-d6; 4,4',4''-(Hexamethyltriamino)triphenylmethane-d6; Leuco Basic Violet 3-d6; Leucocrystal Violet-d6; 双(4-二甲基氨苯基)-4-二甲氨基-d6-甲苯; 隐色结晶紫-d6

Database IDs

• CAS Number: 1173023-92-1
• MDL Number: MFCD11975211
• PubChem SID: 162251375
• PubChem CID: 53495991

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: 45.83397 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• 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

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C25D6H25N3

DETAILS

Toronto Research Chemicals - L330202

A labelled 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)