disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10λ5-diazatetraphen-10-ylium-2-sulfonate

• ChemBase ID: 103038
• Molecular Formular: C28H17N3Na2O9S3
• Molecular Mass: 681.62382
• Monoisotopic Mass: 680.9922307
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cc2c(cc1)c1nc3c(cccc3)[n+](c3ccccc3)c1cc2Nc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)c(cc1c2nc2ccccc2[n+]1c1ccccc1)Nc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C28H19N3O9S3.2Na/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17;;/h1-16H,(H3,32,33,34,35,36,37,38,39,40);;/q;2*+1/p-2
• InChIKey: QZKHGYGBYOUFGK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10λ^5-diazatetraphen-10-ylium-2-sulfonate; disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate
• IUPAC Traditional name: disodium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10λ^5-diazatetraphen-10-ylium-2-sulfonate; dipotassium 12-[(2,4-disulfonatophenyl)amino]-10-phenyl-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate
• Synonyms: AZO CARMINE B; Azocarmine B; Acid Red 103; AZOCARMINE B

Database IDs

• CAS Number: 25360-72-9
• EC Number: 246-897-4
• MDL Number: MFCD00012125
• PubChem SID: 162089805; 24847256
• PubChem CID: 6099365
• Color Index Number: 50090

CALCULATED PROPERTIES

• Acid pKa: -3.4354553
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -1.3133811
• LogD (pH = 7.4): -1.3133861
• Log P: -0.5525528
• Molar Refractivity: 163.3467 cm^3
• Polarizability: 65.73465 Å^3
• Polar Surface Area: 200.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~65%
• Grade: for microscopy
• Empirical Formula (Hill Notation): C28H17N3Na2O9S3

DETAILS

MP Biomedicals - 05203098

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150413

C.I. 50090
Dye content: Approx. 65%

Sigma Aldrich - 11599

Analysis Note
λmax. ～516 nm (H2O)