PENTASODIUM 5-[[4-[[3-[[[[4-[(3-CARBOXYLATO-4-OXIDOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]BENZOYL]AMINO]-5-METHOXY-2-TOLYL]AZO]-2-OXIDO-3-SULPHONATOBENZOATE

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

Structure

InChI Key BCGNVFSZGGPZGU-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2cc(C([O-])=O)c([O-])c(c2)[S]([O-])(=O)=O)c(C)cc1NC(=O)c3cccc(NC(=O)Nc4ccc(cc4)N=Nc5ccc([O-])c(c5)C([O-])=O)c3
InChI
InChI=1S/C36H29N7O12S/c1-18-12-28(30(55-2)17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N7O12S1
Molecular Weight 783.16
AlogP 8.18
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 305.31
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 94231-86-4
NORMAN SUSDAT
CONTENTS