chempirical

2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-2H-tetrazolium inner salt sodium salt (1:1)

C22H16N7NaO13S2CAS 111072-31-2673.52 g/mol

Open in Covalent MOL file
ON+O−OSO−OONNONHNN+SO−OON+O−OONa+
EtherNitroSulfonic acid

Properties

Molecular formula
C22H16N7NaO13S2
Molar mass
673.52 g/mol
Exact mass
673.0145 Da
logP
0.78Crippen estimate
Polar surface area
283.5 Ų
H-bond donors / acceptors
2 / 14
Rotatable bonds
10

Identifiers

CAS number
111072-31-2
SMILES
COc1cc([N+]([O-])=O)c(S([O-])(=O)=O)cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S([O-])(=O)=O)c([N+]([O-])=O)cc1OC.[Na+]
InChIKey
FPEHPQATUMDNDY-UHFFFAOYSA-N
InChI
InChI=1S/C22H17N7O13S2.Na/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2;/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40);

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Names and synonyms

5 names
  • 2H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-, inner salt, sodium salt (1:1)
  • 2H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-, inner salt, monosodium salt
  • XTT (tetrazolium derivative)
  • XTT
  • Sodium 3′-[1-(phenylaminocarbonyl)-3,4-tetrazolium]bis(4-methoxy-6-nitro)benzenesulfonic acid

Work with 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-2H-tetrazolium inner salt sodium salt (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nitro blue tetrazolium chloride298-83-935 % similar Sodium 2-hydroxy-4-methoxybenzophenone-5-sulfonate6628-37-133 % similar Sodium 2,4-dinitrobenzenesulfonate885-62-133 % similar Tetranitro blue tetrazolium1184-43-632 % similar C.I. Acid yellow 442429-76-731 % similar O-Nitroanisole91-23-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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