PENTAHYDROGEN DISODIUM BIS[4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]-7-[(3-PHOSPHONOPHENYL)AMINO]NAPHTHALENE-2-SULPHONATO(5-)]COBALTATE(7-)

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

Structure

InChI Key KYIOOEQDXKFDIB-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Co+3].[H+].[H+].[H+].[H+].[H+].[O-]c1ccc(cc1N=Nc2c([O-])c3ccc(Nc4cccc(c4)[P]([O-])([O-])=O)cc3cc2[S]([O-])(=O)=O)[N+]([O-])=O.[O-]c5ccc(cc5N=Nc6c([O-])c7ccc(Nc8cccc(c8)[P]([O-])([O-])=O)cc7cc6[S]([O-])(=O)=O)[N+]([O-])=O
InChI
InChI=1S/C22H17N4O10PS/c27-19-7-5-15(26(29)30)11-18(19)24-25-21-20(38(34,35)36)9-12-8-14(4-6-17(12)22(21)28)23-13-2-1-3-16(10-13)37(31,32)33/h1-11,23,27-28H,(H2,31,32,33)(H,34,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17N4O10P1S1
Molecular Weight 560.04
AlogP 4.37
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 232.25
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 69898-68-6
NORMAN SUSDAT
CONTENTS