N,N'-ETHYLIDENEBIS[(3-SULPHO-4,1-PHENYLENE)IMINO(6-[(4-SULPHOPHENYL)AMINO]-S-TRIAZIN-4,2-DIYL]]BIS[N-(CARBOXYMETHYL)GLYCINE], OCTASODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID60890469

Structure

InChI Key PHIJCEUHWHFBLV-UHFFFAOYSA-F
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CC([O-])=O)C1=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(NC5=CC=C(C=C5)S([O-])(=O)=O)=NC(=N4)N(CC([O-])=O)CC([O-])=O)C=C3S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)=NC(NC2=CC=C(C=C2)S([O-])(=O)=O)=N1
InChI
InChI=1S/C40H36N12O20S4.8Na/c53-31(54)17-51(18-32(55)56)39-47-35(41-23-7-11-27(12-8-23)73(61,62)63)45-37(49-39)43-25-5-3-21(29(15-25)75(67,68)69)1-2-22-4-6-26(16-30(22)76(70,71)72)44-38-46-36(42-24-9-13-28(14-10-24)74(64,65)66)48-40(50-38)52(19-33(57)58)20-34(59)60;;;;;;;;/h1-16H,17-20H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;;;/q;8*+1/p-8

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H28N12Na8O20S4
Molecular Weight 1307.96
AlogP -29.69
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 22.0
Polar Surface Area 527.72
Heavy Atoms 84.0

Cross References

Resources Reference
CAS NUMBER 174305-36-3
NORMAN SUSDAT
PubChem 138395915
CONTENTS