sodium 5-(2,4-disulfonatophenyl)-2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-3H-1,2λ5,3,4-tetrazol-2-ylium

• ChemBase ID: 179589
• Molecular Formular: C20H13N6NaO11S2
• Molecular Mass: 600.47059
• Monoisotopic Mass: 599.99814155
• SMILES: n1[n+](n(nc1c1c(cc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(cc1)[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])OC.[Na+]
• Canonical SMILES: COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C20H14N6O11S2.Na/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36;/h2-11H,1H3,(H-,31,32,33,34,35,36);/q;+1/p-1
• InChIKey: VSIVTUIKYVGDCX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(2,4-disulfonatophenyl)-2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium
• IUPAC Traditional name: sodium 5-(2,4-disulfonatophenyl)-2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1,2λ^5,3,4-tetrazol-2-ylium
• Synonyms: 5-(2,4-Disulfophenyl)-3-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2H-tetrazolium Inner Salt Sodium Salt; WST-8

Database IDs

• CAS Number: 193149-74-5
• PubChem SID: 164235499
• PubChem CID: 9894947

CALCULATED PROPERTIES

• Acid pKa: -2.849776
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): -0.1792731
• LogD (pH = 7.4): -0.17927417
• Log P: 0.07379159
• Molar Refractivity: 164.4172 cm^3
• Polarizability: 51.984592 Å^3
• Polar Surface Area: 249.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - W500035

A highly sensitive tetrazolium reagent that produces a water-soluble formazan (orange color that absorbs at 460 nm) in NADH. It is newer generation formazan-based dyes which release the converted product into the medium in a soluble form allowing for a no

REFERENCES

• Ishiyama, M. et al.: Talanta, 44, 1299 (1997)
• Sheng, X. et al.: Shand. Yiy., 46, 20 (1997)
• Tsukani, T. et al.: J. Microbiol. Meth., 75, 109 (1997)