trisodium tris(3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate) dichromium

• ChemBase ID: 103440
• Molecular Formular: C60H36Cr2N9Na3O21S3
• Molecular Mass: 1488.13205
• Monoisotopic Mass: 1486.96911006
• SMILES: [Na+].[Na+].[Na+].[Cr].[Cr].Oc1ccc2ccccc2c1/N=N/c1c2ccc(cc2c(cc1O)S(=O)(=O)[O-])[N+](=O)[O-].Oc1ccc2ccccc2c1/N=N/c1c2ccc(cc2c(cc1O)S(=O)(=O)[O-])[N+](=O)[O-].Oc1ccc2ccccc2c1/N=N/c1c2ccc(cc2c(cc1O)S(=O)(=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)[O-])S(=O)(=O)[O-].Oc1cc(c2c(c1/N=N/c1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)[O-])S(=O)(=O)[O-].Oc1cc(c2c(c1/N=N/c1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Cr].[Cr]
• InChI: InChI=1S/3C20H13N3O7S.2Cr.3Na/c3*24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;;;;;/h3*1-10,24-25H,(H,28,29,30);;;;;/q;;;;;3*+1/p-3
• InChIKey: IFDIMGHFQDRBKD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium tris(3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate) dichromium
• IUPAC Traditional name: tripotassium tris(3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate) dichromium
• Synonyms: Acid Black 52; PALATINE FAST BLACK WAN

Database IDs

• CAS Number: 5610-64-0
• EC Number: 227-029-3
• PubChem SID: 162090385
• PubChem CID: 71299682

CALCULATED PROPERTIES

• Acid pKa: -2.7167954
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.4280634
• LogD (pH = 7.4): 1.3879651
• Log P: 2.7143772
• Molar Refractivity: 114.0647 cm^3
• Polarizability: 44.1601 Å^3
• Polar Surface Area: 168.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~70%

DETAILS

MP Biomedicals - 02151798

C.I. 15711
Dye Content: Approx. 70%