DIHYDROGEN SODIUM BIS[2-[[[4-HYDROXY-3-[[2-(PHENYLAMINO)-1-NAPHTHYL]AZO]PHENYL]SULPHONYL]AMINO]BENZOATO(3-)]COBALTATE(3-)

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key AIWCECSUMIYGTP-UHFFFAOYSA-N
Smiles [Na+].[Co++].[O-]C(=O)c1cccc(N[S](=O)(=O)c2ccc([O-])c(c2)N=Nc3c([N-]c4ccccc4)ccc5ccccc35)c1.[H+].[H+].[O-]C(=O)c6cccc(N[S](=O)(=O)c7ccc([O-])c(c7)N=Nc8c([N-]c9ccccc9)ccc%10ccccc8%10)c6
InChI
InChI=1S/C29H22N4O5S/c34-27-16-14-23(39(37,38)33-22-11-6-8-20(17-22)29(35)36)18-26(27)31-32-28-24-12-5-4-7-19(24)13-15-25(28)30-21-9-2-1-3-10-21/h1-18,30,33-34H,(H,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H22N4O5S1
Molecular Weight 538.13
AlogP 7.2
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 140.45
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 72829-33-5
NORMAN SUSDAT
CONTENTS