chempirical

Ferrozine

C20H13N4NaO6S2CAS 69898-45-9492.46 g/mol

Open in Covalent MOL file
O−SOONNNNSOOOHNa+
Sulfonic acid

Properties

Molecular formula
C20H13N4NaO6S2
Molar mass
492.46 g/mol
Exact mass
492.0174 Da
logP
2.38Crippen estimate
Polar surface area
160.3 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
5

Identifiers

CAS number
69898-45-9
SMILES
[O-]S(=O)(=O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1.[Na+]
InChIKey
VOPQYZHOMAKEBD-UHFFFAOYSA-N
InChI
InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzenesulfonic acid, 4,4′-[3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl]bis-, sodium salt (1:1)
  • Benzenesulfonic acid, 4,4′-[3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl]bis-, monosodium salt
  • Ferrozin

Work with Ferrozine

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

Ferrospectral28048-33-185 % similar 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine1046-56-652 % similar [1,1′-Biphenyl]-4-sulfonic acid2113-68-037 % similar Sodium benzenesulfonate515-42-436 % similar 2-Aminobenzene-1,4-sulfonic acid monosodium salt24605-36-535 % similar 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine1671-87-035 % similar [1,1′-Biphenyl]-4,4′-disulfonic acid5314-37-435 % similar Sodium 2-naphthalenesulfonate532-02-535 % similar

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

Elsewhere

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