4,4'-BIS[[4''-[BIS(2'''-HYDROXYETHYL)AMINO]-6''-[(3'''-SULFOPHENYL)-AMINO]-1'',3'',5''-TRIAZIN-2''-YL]AMINO]-2,2'-STILBENEDISULFONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID50891824

Structure

InChI Key NCIZQSIIFQYLMW-UHFFFAOYSA-N
Smiles OCCN(CCO)c1nc(Nc2cccc(c2)S(O)(=O)=O)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cccc(c5)S(O)(=O)=O)nc(n4)N(CCO)CCO)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1
InChI
InChI=1S/C40H44N12O16S4/c53-17-13-51(14-18-54)39-47-35(41-27-3-1-5-31(21-27)69(57,58)59)45-37(49-39)43-29-11-9-25(33(23-29)71(63,64)65)7-8-26-10-12-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(15-19-55)16-20-56)42-28-4-2-6-32(22-28)70(60,61)62/h1-12,21-24,53-56H,13-20H2,(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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H44N12O16S4
Molecular Weight 1076.19
AlogP -0.54
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 20.0
Polar Surface Area 443.26
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 5131-70-4
NORMAN SUSDAT
PubChem 6042296
ChemSpider 4788511.0
CONTENTS