DISODIUM 4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[IMINOCARBONYL(2-HYDROXY-4,1-PHENYLENE)AZO]]BIS(3-HYDROXYNAPHTHALENE-1-SULPHONATE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50890074

Structure

InChI Key HSUWQXUFFFBTQL-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C=C1OC)C=2C=CC(NC(=O)C3=CC=C(N=NC4=C(O)C=C(C=5C=CC=CC45)S(=O)(=O)[O-])C(O)=C3)=C(OC)C2)C6=CC=C(N=NC7=C(O)C=C(C=8C=CC=CC78)S(=O)(=O)[O-])C(O)=C6
InChI
InChI=1/C48H36N6O14S2.2Na/c1-67-41-21-25(11-17-35(41)49-47(59)27-13-15-33(37(55)19-27)51-53-45-31-9-5-3-7-29(31)43(23-39(45)57)69(61,62)63)26-12-18-36(42(22-26)68-2)50-48(60)28-14-16-34(38(56)20-28)52-54-46-32-10-6-4-8-30(32)44(24-40(46)58)70(64,65)66;;/h3-24,55-58H,1-2H3,(H,49,59)(H,50,60)(H,61,62,63)(H,64,65,66);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H36N6O14S2
Molecular Weight 1028.14
AlogP 3.84
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 328.4
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 70247-69-7
NORMAN SUSDAT
CONTENTS