DISODIUM 5-[[4-[[[4-[[6-AMINO-1-HYDROXY-3-SULPHONATO-5-(1H-1,2,4-TRIAZOLE-3-YLAZO)-2-NAPHTHYL]AZO]-2,5-DIETHOXYPHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE

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

Structure

InChI Key MUPWBMBCVSBSEN-UHFFFAOYSA-L
Smiles [Na+].[Na+].[O-]C(=O)c1cc(ccc1O)N=Nc2ccc(cc2)C(=O)Nc3cc(OCC)c(cc3OCC)N=Nc6c(cc5c(N=Nc4ncnn4)c(N)ccc5c6O)S([O-])(=O)=O
InChI
InChI=1/C36H31N11O10S.2Na/c1-3-56-28-16-26(43-45-32-30(58(53,54)55)14-22-21(33(32)49)10-11-24(37)31(22)44-47-36-38-17-39-46-36)29(57-4-2)15-25(28)40-34(50)18-5-7-19(8-6-18)41-42-20-9-12-27(48)23(13-20)35(51)52;;/h5-17,48-49H,3-4,37H2,1-2H3,(H,40,50)(H,51,52)(H,38,39,46)(H,53,54,55);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H31N11O10S.2Na
Molecular Weight 853.16
AlogP 0.94
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 327.1
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 83249-32-5
NORMAN SUSDAT
CONTENTS