TRISODIUM 5-[[4-[[[4-[[8-AMINO-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULPHONATO-2-NAPHTYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE

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

Structure

InChI Key FPLQMEMGRUYIET-OYBVICDMSA-N
Smiles [Na+].[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[N+]([O-])=O)c(cc3C=C(C(=N/Nc4ccc(NC(=O)c5ccc(NN=C/6C=CC(=O)C(=C6)C([O-])=O)cc5)cc4)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C36H25N9O13S2/c37-31-30-19(15-28(59(53,54)55)32(31)43-40-23-9-12-25(13-10-23)45(51)52)16-29(60(56,57)58)33(34(30)47)44-41-22-7-5-20(6-8-22)38-35(48)18-1-3-21(4-2-18)39-42-24-11-14-27(46)26(17-24)36(49)50/h1-17,24,33H,37H2,(H,38,48)(H,49,50)(H,53,54,55)(H,56,57,58)/b42-39+,43-40?,44-41+

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H25N9O13S2
Molecular Weight 855.1
AlogP 6.66
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 356.09
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 72829-14-2
NORMAN SUSDAT
CONTENTS