4-{[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

• ChemBase ID: 105055
• Molecular Formular: C33H32ClN3
• Molecular Mass: 506.08028
• Monoisotopic Mass: 505.22847572
• SMILES: [Cl-].CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1c2ccccc2c(Nc2ccccc2)cc1
• Canonical SMILES: C[N+](=C1C=C/C(=C(\c2ccc(c3c2cccc3)Nc2ccccc2)/c2ccc(cc2)N(C)C)/C=C1)C.[Cl-]
• InChI: InChI=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
• InChIKey: LLWJPGAKXJBKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• Synonyms: Victoria Blue B; Basic Blue 26; Basic Blue B; Basic Blue 26; VICTORIA BLUE B

Database IDs

• CAS Number: 2580-56-5
• EC Number: 219-943-6
• MDL Number: MFCD00011878
• Beilstein Number: 4094258
• PubChem SID: 162091995; 24890075; 24900699
• PubChem CID: 17407
• Color Index Number: 44045

CALCULATED PROPERTIES

• Acid pKa: 19.569376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.674449
• LogD (pH = 7.4): 3.716309
• Log P: 3.7168698
• Molar Refractivity: 176.5117 cm^3
• Polarizability: 59.43038 Å^3
• Polar Surface Area: 18.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 206 °C (dec.)(lit.); 206°C (decomposes)
• Absorption Wavelength: λmax 592 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; Dye Content ~80%
• Grade: for microscopy (Bact., Hist.)
• Compostion: Dye content, ≥75%; Dye content, 85%
• Empirical Formula (Hill Notation): C33H32ClN3

DETAILS

MP Biomedicals - 02158291

C.I. 44045
(Basic Blue B)
Dye content: ~ 80%