TETRASODIUM BIS[2-[[[3-[[1-[(2-CHLOROANILINO)CARBONYL]-2-OXOPROPYL]AZO]-4-HYDROXYPHENYL]SULPHONYL]AMINO]BENZOATO(3-)]COBALTATE(4-)

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

Structure

InChI Key XLPNLVPZNMVBMZ-CYYJNZCTSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Co++].CC(=O)C(=N/Nc1cc(ccc1[O-])[S](=O)(=O)Nc2ccccc2C([O-])=O)C(=O)[N-]c3ccccc3Cl.CC(=O)C(=N/Nc4cc(ccc4[O-])[S](=O)(=O)Nc5ccccc5C([O-])=O)C(=O)[N-]c6ccccc6Cl;[Na+].[Na+].[Na+].[Co+3].CC(=O)C(=N/Nc1cc(ccc1[O-])[S](=O)(=O)Nc2ccccc2C([O-])=O)C(=O)[N-]c3ccccc3Cl.CC(=O)C(=N/Nc4cc(ccc4[O-])[S](=O)(=O)Nc5ccccc5C([O-])=O)C(=O)[N-]c6ccccc6Cl
InChI
InChI=1S/C23H19ClN4O7S/c1-13(29)21(22(31)25-18-9-5-3-7-16(18)24)27-26-19-12-14(10-11-20(19)30)36(34,35)28-17-8-4-2-6-15(17)23(32)33/h2-12,21,28,30H,1H3,(H,25,31)(H,32,33)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19Cl1N4O7S1
Molecular Weight 530.07
AlogP 4.87
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 178.08
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 70851-34-2
NORMAN SUSDAT
CONTENTS