DISODIUM 3-[[3,3'-DIMETHYL-4'-[[4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]OXY]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7071440

Structure

InChI Key ZRWXOODTQIOLBO-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C=1C=C(OS(=O)(=O)C2=CC=C(C=C2)C)C=3C(C1)=CC(=C(N=NC4=CC=C(C=C4C)C5=CC=C(N=NC6=CC=C(OS(=O)(=O)C7=CC=C(C=C7)C)C=C6)C(=C5)C)C3O)S(=O)(=O)[O-]
InChI
InChI=1/C44H36N4O13S4.2Na/c1-26-5-15-35(16-6-26)64(56,57)60-34-13-11-33(12-14-34)45-46-38-19-9-30(21-28(38)3)31-10-20-39(29(4)22-31)47-48-43-41(63(53,54)55)24-32-23-37(62(50,51)52)25-40(42(32)44(43)49)61-65(58,59)36-17-7-27(2)8-18-36;;/h5-25,49H,1-4H3,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H36N4O13S4
Molecular Weight 1000.08
AlogP 3.34
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 270.81
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 68345-21-1
NORMAN SUSDAT
PubChem 93384
CONTENTS