4,4'-BIS[[4-MORPHOLINO-6-(2,5-DISULPHOANILINO)-S-TRIAZIN--2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, SODIUM SALT

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

Structure

InChI Key GLJQDCIAKWJQQJ-TYYBGVCCSA-N
Smiles C1COCCN1C2=NC(=NC(=N2)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC6=NC(=NC(=N6)N7CCOCC7)NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]
InChI
InChI=1S/C40H40N12O20S6.Na/c53-73(54,55)27-7-9-31(75(59,60)61)29(21-27)43-37-45-35(47-39(49-37)51-11-15-71-16-12-51)41-25-5-3-23(33(19-25)77(65,66)67)1-2-24-4-6-26(20-34(24)78(68,69)70)42-36-46-38(50-40(48-36)52-13-17-72-18-14-52)44-30-22-28(74(56,57)58)8-10-32(30)76(62,63)64;/h1-10,19-22H,11-18H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/q;+1/b2-1+;

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H40N12NaO20S6+
Molecular Weight 1223.07
AlogP -2.95
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 14.0
Polar Surface Area 489.54
Heavy Atoms 79.0

Cross References

Resources Reference
CAS NUMBER 93940-63-7
NORMAN SUSDAT
PubChem 131954741
CONTENTS