tetrasodium 3-{2-[4-(2-{4-[2-(6-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]-6-sulfonatonaphthalen-1-yl}diazen-1-yl)naphthalen-1-yl]diazen-1-yl}naphthalene-1,5-disulfonate

• ChemBase ID: 147084
• Molecular Formular: C40H23N7Na4O13S4
• Molecular Mass: 1029.8688
• Monoisotopic Mass: 1028.98274496
• SMILES: c1ccc2c(c1)c(ccc2/N=N/c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-])/N=N/c1ccc(c2c1ccc(c2)S(=O)(=O)[O-])/N=N/c1c(cc2cc(ccc2c1O)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)[O-])/N=N/c1ccc(c2c1cccc2)/N=N/c1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4
• InChIKey: QTTDXDAWQMDLOF-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 3-{2-[4-(2-{4-[2-(6-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]-6-sulfonatonaphthalen-1-yl}diazen-1-yl)naphthalen-1-yl]diazen-1-yl}naphthalene-1,5-disulfonate
• IUPAC Traditional name: tetrasodium 3-{2-[4-(2-{4-[2-(6-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]-6-sulfonatonaphthalen-1-yl}diazen-1-yl)naphthalen-1-yl]diazen-1-yl}naphthalene-1,5-disulfonate
• Synonyms: Direct Blue 71

Database IDs

• CAS Number: 4399-55-7
• EC Number: 224-531-4
• MDL Number: MFCD00003971
• PubChem SID: 162241275; 24852733
• PubChem CID: 9566060
• Color Index Number: 34140

CALCULATED PROPERTIES

• Acid pKa: -4.258141
• H Acceptors: 20
• H Donor: 2
• LogD (pH = 5.5): -0.34155327
• LogD (pH = 7.4): -0.7566545
• Log P: 2.6642048
• Molar Refractivity: 239.5003 cm^3
• Polarizability: 93.81864 Å^3
• Polar Surface Area: 349.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 594 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C40H28N7NaO13S4

DETAILS

Sigma Aldrich - 212407

Packaging
50 g in glass bottle