chempirical

2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, sodium salt (1:2)

C21H14N2Na2O9S2CAS 20324-87-2548.45 g/mol

Open in Covalent MOL file
O−SOOOHHNOHNOHSO−OONa+Na+
PhenolSulfonic acidUrea

Properties

Molecular formula
C21H14N2Na2O9S2
Molar mass
548.45 g/mol
Exact mass
547.9936 Da
logP
2.78Crippen estimate
Polar surface area
190.3 Ų
H-bond donors / acceptors
6 / 7
Rotatable bonds
4

Identifiers

CAS number
20324-87-2
SMILES
[O-]S(=O)(=O)c1cc(O)c2ccc(NC(=O)Nc3ccc4c(O)cc(S([O-])(=O)=O)cc4c3)cc2c1.[Na+].[Na+]
InChIKey
XLIPHHWWFKHEIR-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N2O9S2.2Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);;

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Names and synonyms

3 names
  • 2-Naphthalenesulfonic acid, 7,7′-ureylenebis[4-hydroxy-, disodium salt
  • 2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, disodium salt
  • AMI 1

Work with 2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, sodium salt (1:2)

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

7,7′-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]134-47-468 % similar 4-Hydroxy-2,7-naphthalenedisulfonic acid disodium salt20349-39-767 % similar 2-Naphthalenesulfonic acid, 4,6-dihydroxy-, sodium salt (1:1)83732-66-556 % similar Direct red 752829-43-854 % similar Direct orange 263626-36-653 % similar Chromotropic acid disodium salt dihydrate5808-22-048 % similar Direct red 233441-14-346 % similar Sodium 2,3-dihydroxynaphthalene-6-sulfonate135-53-546 % similar

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

Elsewhere

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