SODIUM 5-[[3-[[5-[[4-[[[4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-2,4-DIHYDROXYPHENYL]AZO]-4-HYDROXYPHENYL]AZO]SALICYLATE

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

Structure

InChI Key VSEKOCDXVJGRLR-UHFFFAOYSA-M
Smiles [Na+].O=C([O-])C1=CC(N=NC2=CC=C(O)C(N=NC3=CC(N=NC4=CC=C(C=C4)C(=O)NC5=CC=C(N=NC6C(=O)NN=C6C)C=C5)=C(O)C=C3O)=C2)=CC=C1O
InChI
InChI=1/C36H27N11O8.Na/c1-18-33(35(53)47-38-18)46-40-22-8-6-20(7-9-22)37-34(52)19-2-4-21(5-3-19)39-43-27-16-28(32(51)17-31(27)50)45-44-26-15-24(11-13-30(26)49)42-41-23-10-12-29(48)25(14-23)36(54)55;/h2-17,33,48-51H,1H3,(H,37,52)(H,47,53)(H,54,55);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H27N11O8
Molecular Weight 763.19
AlogP 6.26
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 297.47
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 70210-44-5
NORMAN SUSDAT
CONTENTS