DISODIUM 5-[[4'-[[6-AMINO-5-(1H-BENZOTRIAZOL-4-YLAZO)-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-4-METHYLSALICYLATE

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

Structure

InChI Key HIIFZXBQAARDAL-UHFFFAOYSA-L
Smiles [Na+].[Na+].[O-]C(=O)c7cc(N=Nc1ccc(cc1OC)c6ccc(N=Nc5c(cc4c(ccc(N)c4N=Nc3cccc2nnnc23)c5O)S([O-])(=O)=O)c(OC)c6)c(C)cc7O
InChI
InChI=1/C38H30N10O9S.2Na/c1-18-13-30(49)23(38(51)52)16-29(18)43-40-25-11-7-19(14-31(25)56-2)20-8-12-26(32(15-20)57-3)41-46-36-33(58(53,54)55)17-22-21(37(36)50)9-10-24(39)34(22)45-42-27-5-4-6-28-35(27)47-48-44-28;;/h4-17,49-50H,39H2,1-3H3,(H,51,52)(H,44,47,48)(H,53,54,55);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H30N10O9S.2Na
Molecular Weight 846.16
AlogP 2.03
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 298.0
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 85153-20-4
NORMAN SUSDAT
CONTENTS