4-{[4-(dimethylamino)phenyl][4-(methylimino)cyclohexa-2,5-dien-1-ylidene]methyl}-N,N-dimethylaniline

• ChemBase ID: 150662
• Molecular Formular: C24H27N3
• Molecular Mass: 357.49128
• Monoisotopic Mass: 357.22049788
• SMILES: C/N=C\1/C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccc(cc2)N(C)C)/C=C1
• Canonical SMILES: C/N=C/1\C=C/C(=C(\c2ccc(cc2)N(C)C)/c2ccc(cc2)N(C)C)/C=C1
• InChI: InChI=1S/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3
• InChIKey: AMPCGOAFZFKBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl][4-(methylimino)cyclohexa-2,5-dien-1-ylidene]methyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl][4-(methylimino)cyclohexa-2,5-dien-1-ylidene]methyl}-N,N-dimethylaniline
• Synonyms: Solvent Violet 8; Methyl Violet B base

Database IDs

• CAS Number: 52080-58-7
• MDL Number: MFCD00001656
• PubChem SID: 162244823
• PubChem CID: 164877
• Color Index Number: 42535:1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7377944
• LogD (pH = 7.4): 4.45409
• Log P: 4.9119773
• Molar Refractivity: 129.8923 cm^3
• Polarizability: 43.73212 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 580 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 85%

DETAILS

Sigma Aldrich - 242217

Packaging
25 g in glass bottle