DISODIUM 6-(ACETYLAMINO)-3-[[5-(ACETYLAMINO)-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key FDUUUOURFWZXLI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)[O-])NC(=O)C)=C1)S(=O)(=O)[O-])C
InChI
InChI=1/C20H18N4O9S2.2Na/c1-10(25)21-13-4-3-12-7-18(35(31,32)33)19(20(27)15(12)8-13)24-23-16-9-14(22-11(2)26)5-6-17(16)34(28,29)30;;/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18N4O9S2
Molecular Weight 566.02
AlogP -3.72
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 224.53
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 84852-31-3
NORMAN SUSDAT
CONTENTS