sodium 4-({4-[benzyl(ethyl)amino]phenyl}({4-[benzyl(ethyl)iminiumyl]cyclohexa-2,5-dien-1-ylidene})methyl)benzene-1,3-disulfonate

• ChemBase ID: 104095
• Molecular Formular: C37H35N2NaO6S2
• Molecular Mass: 690.80337
• Monoisotopic Mass: 690.18342313
• SMILES: [Na+].CCN(Cc1ccccc1)c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2ccccc2)/C=C1)/c1c(cc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CCN(c1ccc(cc1)/C(=C\1/C=C/C(=[N+](/Cc2ccccc2)\CC)/C=C1)/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])Cc1ccccc1.[Na+]
• InChI: InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1
• InChIKey: FTUYQIPAPWPHNC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-({4-[benzyl(ethyl)amino]phenyl}({4-[benzyl(ethyl)iminiumyl]cyclohexa-2,5-dien-1-ylidene})methyl)benzene-1,3-disulfonate
• IUPAC Traditional name: sodium 4-({4-[benzyl(ethyl)amino]phenyl}({4-[benzyl(ethyl)iminio]cyclohexa-2,5-dien-1-ylidene})methyl)benzene-1,3-disulfonate; potassium 4-({4-[benzyl(ethyl)amino]phenyl}({4-[benzyl(ethyl)iminio]cyclohexa-2,5-dien-1-ylidene})methyl)benzene-1,3-disulfonate
• Synonyms: Patent Blue A; Alphazurine A; C.I. 42080; Acid Blue 7; αZURINE A

Database IDs

• CAS Number: 3486-30-4
• EC Number: 222-476-0
• MDL Number: MFCD00044440
• PubChem SID: 24851864; 162092731
• PubChem CID: 62498
• Color Index Number: 42080

CALCULATED PROPERTIES

• Acid pKa: -2.521586
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.614915
• LogD (pH = 7.4): 3.4614494
• Log P: 4.784136
• Molar Refractivity: 209.2993 cm^3
• Polarizability: 72.76563 Å^3
• Polar Surface Area: 120.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(lit.); 290°C (dec.)
• Absorption Wavelength: λmax 409 nm; λmax 637 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DA4427950
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~60%
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C37H35N2NaO6S2

DETAILS

MP Biomedicals - 02154730

(C.I. 42080; Acid Blue 7) Dye content: ~ 60%

Sigma Aldrich - 198145

Packaging
25, 100 g in glass bottle