disodium 6-amino-5-[2-(4-acetamido-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate

• ChemBase ID: 107601
• Molecular Formular: C18H14N4Na2O8S2
• Molecular Mass: 524.4353
• Monoisotopic Mass: 524.00484399
• SMILES: [Na+].[Na+].CC(=O)Nc1cc(c(cc1)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
• InChIKey: YAGIKUGDXINHLL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-amino-5-[2-(4-acetamido-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate
• IUPAC Traditional name: dipotassium 6-amino-5-[2-(4-acetamido-2-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonate
• Synonyms: LISSAMINE FAST RED B

Database IDs

• PubChem SID: 162106058
• PubChem CID: 5483359

CALCULATED PROPERTIES

• Acid pKa: -3.0509834
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -2.9211657
• LogD (pH = 7.4): -3.170649
• Log P: -0.48352146
• Molar Refractivity: 117.3731 cm^3
• Polarizability: 44.84438 Å^3
• Polar Surface Area: 214.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204301

MP Biomedicals Rare Chemical collection