disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate

• ChemBase ID: 105921
• Molecular Formular: C30H26N4Na2O8S2
• Molecular Mass: 680.65898
• Monoisotopic Mass: 680.09874437
• SMILES: CCOc1ccc(cc1)/N=N/c1ccc(/C=C/c2ccc(cc2S(=O)(=O)[O-])/N=N/c2ccc(cc2)OCC)c(c1)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CCOc1ccc(cc1)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)OCC.[Na+].[Na+]
• InChI: InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b6-5+,33-31?,34-32?
• InChIKey: YQMJDPHTMKUEHG-ZNBXPSQRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate; disodium 5-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzene-1-sulfonate; disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate; disodium 5-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzenesulfonate; disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-[(E)-2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl]benzenesulfonate
• Synonyms: Chrysophenine; C.I. 24895; Direct Yellow 12; CHRYSOPHENINE

Database IDs

• CAS Number: 2870-32-8
• EC Number: 220-698-2
• MDL Number: MFCD00007488
• PubChem SID: 162093121; 24852029
• PubChem CID: 6364585
• Color Index Number: 24895

CALCULATED PROPERTIES

• Acid pKa: -4.1889844
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 3.1321824
• LogD (pH = 7.4): 3.1321638
• Log P: 4.126877
• Molar Refractivity: 171.576 cm^3
• Polarizability: 63.731327 Å^3
• Polar Surface Area: 182.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 389 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Purity: Dye Content ~65%
• Compostion: Dye content, 65%
• Empirical Formula (Hill Notation): C30H26N4Na2O8S2

DETAILS

MP Biomedicals - 02195105

Dye Content: ~ 65%

Sigma Aldrich - 201901

Packaging
50 g in glass bottle