disodium 3-hydroxy-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-2,7-disulfonate

• ChemBase ID: 146502
• Molecular Formular: C22H14N4Na2O7S2
• Molecular Mass: 556.4787
• Monoisotopic Mass: 556.00992937
• SMILES: c1ccc(cc1)/N=N/c1ccc(cc1)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Oc1c(/N=N/c2ccc(cc2)/N=N/c2ccccc2)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H16N4O7S2.2Na/c27-22-20(35(31,32)33)13-14-12-18(34(28,29)30)10-11-19(14)21(22)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
• InChIKey: YDGHROMBRLEXLZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-hydroxy-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-2,7-disulfonate
• Synonyms: Acid Red 150; Ponceau SS

Database IDs

• CAS Number: 6226-78-4
• EC Number: 228-318-7
• MDL Number: MFCD00003906
• PubChem SID: 24851936; 162240697
• PubChem CID: 9575881
• Color Index Number: 27190

CALCULATED PROPERTIES

• Acid pKa: -3.0526724
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 1.7298963
• LogD (pH = 7.4): 1.7243387
• Log P: 2.5119689
• Molar Refractivity: 132.1287 cm^3
• Polarizability: 49.957325 Å^3
• Polar Surface Area: 184.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 351 nm (2nd); λmax 514 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C22H14N4Na2O7S2

DETAILS

Sigma Aldrich - 199745

Packaging
25 g in glass bottle