tetrapotassium 2-{[5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-2-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-benzofuran-6-yl](carboxylatomethyl)amino}acetate

• ChemBase ID: 169483
• Molecular Formular: C29H24K4N4O12S
• Molecular Mass: 808.97866
• Monoisotopic Mass: 807.96596995
• SMILES: c1(c(cc2c(c1)cc(o2)/C=C\1/NC(=S)NC1=O)N(CC(=O)[O-])CC(=O)[O-])OCCOc1cc(ccc1N(CC(=O)[O-])CC(=O)[O-])C.[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)CN(c1cc2oc(cc2cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])/C=C\1/NC(=S)NC1=O)CC(=O)[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C29H28N4O12S.4K/c1-15-2-3-19(32(11-24(34)35)12-25(36)37)22(6-15)43-4-5-44-23-8-16-7-17(9-18-28(42)31-29(46)30-18)45-21(16)10-20(23)33(13-26(38)39)14-27(40)41;;;;/h2-3,6-10H,4-5,11-14H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H2,30,31,42,46);;;;/q;4*+1/p-4/b18-9+
• InChIKey: QAUBQWMMLBVZCW-NYJNNTEWSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapotassium 2-{[5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-2-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-benzofuran-6-yl](carboxylatomethyl)amino}acetate
• IUPAC Traditional name: tetrapotassium 2-{[5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-2-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-benzofuran-6-yl](carboxylatomethyl)amino}acetate
• Synonyms: N-[5-[2-[2-[Bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-2-[(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-6-benzofuranyl]-N-(carboxymethyl)glycine Tetrapotassium Salt; Fura RedTM Tetrapotassium Salt

Database IDs

• PubChem SID: 162263615
• PubChem CID: 71316997

CALCULATED PROPERTIES

• Acid pKa: 3.3019052
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -4.384751
• LogD (pH = 7.4): -10.996559
• Log P: 1.7743175
• Molar Refractivity: 207.0376 cm^3
• Polarizability: 62.185577 Å^3
• Polar Surface Area: 239.73 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F822510

This indicator offers unique possibilities for ratiometric measurement of Ca2+ in single cells by microphotometry, imaging or flow cytometry.

REFERENCES

• Lester, H., et al.: Ann. Rev. Biophys. Bioeng., 11, 151, 1982, Lynch, G., et al.: Science, 224, 1057 (1984)