TRISODIUM [Μ-[3-[[4'-[(2,8-DIHYDROXY-6-SULPHO-1-NAPHTHYL)AZO]-3,3'-DIHYDROXY[1,1'-BIPHENYL]-4-YL]AZO]-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONATO(7-)]]DICUPRATE(3-)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key DEKKYVRTAKPSQE-GXVXDJONSA-N
Smiles [Na+].[Na+].[Na+].[Cu++].[Cu++].[O-]c1ccc(cc1NNc2c([O-])c3c([O-])cc(cc3cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O)c4ccc(NNC5=C6C(=O)C=C(C=C6C=CC5=O)[S]([O-])(=O)=O)c([O-])c4
InChI
InChI=1S/C32H24N4O15S3/c37-22-5-2-14(9-21(22)34-36-31-27(54(49,50)51)11-17-8-19(53(46,47)48)13-26(41)29(17)32(31)42)15-1-4-20(24(39)10-15)33-35-30-23(38)6-3-16-7-18(52(43,44)45)12-25(40)28(16)30/h1-13,28,33-34,36-37,39,41-42H,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-30-

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H24N4O15S3
Molecular Weight 800.04
AlogP 3.07
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 326.62
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 68140-31-8
NORMAN SUSDAT
CONTENTS