4,4-BIS((4-(BIS(2-HYDROXYETHYL)AMINO)-6-((4-SULPHOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)STILBENE-2,2-DISULPHONIC ACID, SODIUM SALT, COMPOUND WITH 2,2-IMINODIETHANOL

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID20240007

Structure

InChI Key HHXYJCSELSEKOM-JGMWHDQESA-J
Smiles [Na+].[Na+].[Na+].[Na+].OCCNCCO.OCCN(CCO)C1=NC(NC2=CC=C(C=C2)S([O-])(=O)=O)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(NC5=CC=C(C=C5)S([O-])(=O)=O)=N4)N(CCO)CCO)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=N1
InChI
InChI=1S/C40H44N12O16S4.C4H11NO2.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62;6-3-1-5-2-4-7;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);5-7H,1-4H2;;;;/q;;4*+1/p-4/b2-1+;;;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H51N13Na4O18S4
Molecular Weight 1269.19
AlogP -14.18
Hydrogen Bond Acceptor 29.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 26.0
Polar Surface Area 500.61
Heavy Atoms 83.0

Cross References

Resources Reference
CAS NUMBER 93965-02-7
NORMAN SUSDAT
PubChem 44148048
CONTENTS