disodium 4-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 266004
• Molecular Formular: C18H14N2Na2O7S2
• Molecular Mass: 480.4225
• Monoisotopic Mass: 480.00378136
• SMILES: S(=O)(=O)(c1c(c(N=Nc2c(cc(cc2)C)C)c2c(c1)cc(S(=O)(=O)[O-])cc2)O)[O-].[Na+].[Na+]
• Canonical SMILES: Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: YJVBLROMQZEFPA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 4-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate
• Synonyms: disodium 4-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxynaphthalene-2,7-disulfonate

Database IDs

• MDL Number: MFCD00003897
• PubChem SID: 164321914
• PubChem CID: 6364570

CALCULATED PROPERTIES

• Acid pKa: -2.935511
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.35089692
• LogD (pH = 7.4): 0.34912288
• Log P: 1.2122793
• Molar Refractivity: 107.8921 cm^3
• Polarizability: 42.260593 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%