disodium 8-[(4-methylphenyl)amino]-5-(2-{4-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1-sulfonate

• ChemBase ID: 137187
• Molecular Formular: C33H23N5Na2O6S2
• Molecular Mass: 695.67516
• Monoisotopic Mass: 695.08851404
• SMILES: Cc1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])/N=N/c1ccc(c2c1cccc2)/N=N/c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Cc1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])/N=N/c1ccc(c2c1cccc2)/N=N/c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C33H25N5O6S2.2Na/c1-21-12-14-22(15-13-21)34-31-19-18-30(27-10-5-11-32(33(27)31)46(42,43)44)38-37-29-17-16-28(25-8-2-3-9-26(25)29)36-35-23-6-4-7-24(20-23)45(39,40)41;;/h2-20,34H,1H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
• InChIKey: BMYUQZABARGLAD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 8-[(4-methylphenyl)amino]-5-(2-{4-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1-sulfonate
• IUPAC Traditional name: disodium 8-[(4-methylphenyl)amino]-5-(2-{4-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1-sulfonate
• Synonyms: Acid Blue 120

Database IDs

• CAS Number: 3529-01-9
• EC Number: 222-554-4
• MDL Number: MFCD00003899
• PubChem SID: 162231452; 24852638
• PubChem CID: 72586
• Color Index Number: 26400

CALCULATED PROPERTIES

• Acid pKa: -3.0435138
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 4.3263736
• LogD (pH = 7.4): 4.32635
• Log P: 5.543172
• Molar Refractivity: 180.1254 cm^3
• Polarizability: 69.2742 Å^3
• Polar Surface Area: 175.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 574 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C33H23N5Na2O6S2