sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate

• ChemBase ID: 105701
• Molecular Formular: C27H31N2NaO6S2
• Molecular Mass: 566.66461
• Monoisotopic Mass: 566.152123
• SMILES: [Na+].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CC[N+](=C1C=C/C(=C(\c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na+]
• InChI: InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
• InChIKey: SJEYSFABYSGQBG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
• IUPAC Traditional name: potassium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate; sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
• Synonyms: αZURIN 2G; PATENT BLUE VIOLET; Acid blue 1 sodium salt; Disulfin blue VN 150 sodium salt; Patent blue VF sodium salt; Acid Blue 1; Sulfan Blue; Patent Blue VF; 二硫蓝 VN 150 钠盐; 酸性蓝 1 钠盐; 专利蓝 VF 钠盐

Database IDs

• CAS Number: 129-17-9
• EC Number: 204-934-1
• MDL Number: MFCD00012119
• Beilstein Number: 4108121
• PubChem SID: 24851867; 24886977; 162093850
• PubChem CID: 8507
• Color Index Number: 42045

CALCULATED PROPERTIES

• Acid pKa: -2.5209832
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6925533
• LogD (pH = 7.4): 0.7935479
• Log P: 2.048843
• Molar Refractivity: 169.5713 cm^3
• Polarizability: 57.287685 Å^3
• Polar Surface Area: 120.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 635 nm (2nd); λmax-410 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP6830000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~70%
• Grade: for microscopy
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C27H31N2NaO6S2

DETAILS

MP Biomedicals - 05203433

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193791

C.I. 42045
(Patent Blue; Acid Blue 1; Sulfan Blue)
Dye content: ~ 70%

Sigma Aldrich - 198218

Packaging
25 g in glass bottle