DISODIUM 5-[[4-[[[4-[[2,4-DIHYDROXY-5-[[2-HYDROXY-5-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE

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

Structure

InChI Key ZKSLZRXADQNBEP-UHFFFAOYSA-L
Smiles [Na+].[Na+].Oc3cc(O)c(cc3N=Nc2cc(N=Nc1cccc(c1)S([O-])(=O)=O)ccc2O)N=Nc6ccc(NC(=O)c5ccc(N=Nc4cc(C([O-])=O)c(O)cc4)cc5)cc6
InChI
InChI=1/C38H27N9O10S.2Na/c48-33-14-12-26(17-29(33)38(53)54)43-40-23-6-4-21(5-7-23)37(52)39-22-8-10-24(11-9-22)41-45-31-19-32(36(51)20-35(31)50)47-46-30-18-27(13-15-34(30)49)44-42-25-2-1-3-28(16-25)58(55,56)57;;/h1-20,48-51H,(H,39,52)(H,53,54)(H,55,56,57);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H25N9Na2O10S
Molecular Weight 845.12
AlogP 3.5
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 309.72
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 94021-32-6
NORMAN SUSDAT
CONTENTS