TRILITHIUM [?-[4-[[3,3-DIHYDROXY-4-[(2-HYDROXY-6-SULPHO-1-NAPHTHYL)AZO][1,1-BIPHENYL]-4-YL]AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONATO(7-)]]DICUPRATE(3-)

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

Structure

InChI Key VYSPSCBNOFHJCL-UHFFFAOYSA-N
Smiles [Li+].[Li+].[Li+].[Cu++].[Cu++].[O-]c1ccc2cc(ccc2c1N=Nc3ccc(cc3[O-])c4ccc(N=Nc5c([O-])c(cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c([O-])c4)[S]([O-])(=O)=O
InChI
InChI=1S/C32H22N4O13S3/c37-26-10-3-18-11-20(50(41,42)43)4-6-22(18)30(26)35-33-24-8-1-16(13-27(24)38)17-2-9-25(28(39)14-17)34-36-31-23-7-5-21(51(44,45)46)12-19(23)15-29(32(31)40)52(47,48)49/h1-15,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H22N4O13S3
Molecular Weight 766.03
AlogP 7.05
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 293.47
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 72906-63-9
NORMAN SUSDAT
CONTENTS