DISODIUM 4-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENESULPHONATE

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

Structure

InChI Key JYYIOFINPOMYMS-UHFFFAOYSA-L
Smiles [Na+].[Na+].[O-]S(=O)(=O)c5ccc(N=Nc2c(cc1cc(ccc1c2O)Nc3ccccc3)S([O-])(=O)=O)c4ccccc45
InChI
InChI=1/C26H19N3O7S2.2Na/c30-26-19-11-10-18(27-17-6-2-1-3-7-17)14-16(19)15-24(38(34,35)36)25(26)29-28-22-12-13-23(37(31,32)33)21-9-5-4-8-20(21)22;;/h1-15,27,30H,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17N3Na2O7S2
Molecular Weight 593.03
AlogP -0.62
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 171.38
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 85455-46-5
NORMAN SUSDAT
CONTENTS