disodium 3-(2-{4-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-2-methoxy-5-methylphenyl}diazen-1-yl)-4-hydroxy-7-(phenylamino)naphthalene-2-sulfonate

• ChemBase ID: 147369
• Molecular Formular: C32H27N5Na2O8S2
• Molecular Mass: 719.69502
• Monoisotopic Mass: 719.10964341
• SMILES: Cc1cc(c(c(c1)S(=O)(=O)[O-])/N=N/c1cc(c(cc1C)/N=N/c1c(cc2cc(ccc2c1O)Nc1ccccc1)S(=O)(=O)[O-])OC)C.[Na+].[Na+]
• Canonical SMILES: COc1cc(/N=N/c2c(C)cc(cc2S(=O)(=O)[O-])C)c(cc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1ccccc1)C.[Na+].[Na+]
• InChI: InChI=1S/C32H29N5O8S2.2Na/c1-18-12-20(3)30(28(13-18)46(39,40)41)36-34-25-17-27(45-4)26(14-19(25)2)35-37-31-29(47(42,43)44)16-21-15-23(10-11-24(21)32(31)38)33-22-8-6-5-7-9-22;;/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
• InChIKey: LARMRMCFZNGNNX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-(2-{4-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-2-methoxy-5-methylphenyl}diazen-1-yl)-4-hydroxy-7-(phenylamino)naphthalene-2-sulfonate
• IUPAC Traditional name: disodium 3-(2-{4-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-2-methoxy-5-methylphenyl}diazen-1-yl)-4-hydroxy-7-(phenylamino)naphthalene-2-sulfonate
• Synonyms: Direct Violet 51

Database IDs

• CAS Number: 5489-77-0
• EC Number: 226-822-1
• MDL Number: MFCD00003944
• PubChem SID: 24852731; 162241557
• PubChem CID: 5483250
• Color Index Number: 27905

CALCULATED PROPERTIES

• Acid pKa: -2.6069956
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 3.902508
• LogD (pH = 7.4): 3.902381
• Log P: 5.231551
• Molar Refractivity: 182.2017 cm^3
• Polarizability: 68.472305 Å^3
• Polar Surface Area: 205.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 549 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, 50%
• Empirical Formula (Hill Notation): C32H27N5Na2O8S2

DETAILS

Sigma Aldrich - 212385

Packaging
50 g in glass bottle