4,4'-BIS[[4-METHOXY-6-[(2-SULPHOETHYL)AMINO]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, SODIUM SALT, COMPOUND WITH 2-AMINOETHANESULPHONIC ACID, MONOSODIUM SALT AND DIETHANOLAMINE

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

Structure

InChI Key SUTNNMDLTCFVIO-JLTWRGFHSA-I
Smiles COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCS(=O)(=O)[O-])OC)S(=O)(=O)[O-])S(=O)(=O)[O-])NCCS(=O)(=O)[O-].C(CS(=O)(=O)[O-])N.C(CO)NCCO.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C26H30N10O14S4.C4H11NO2.C2H7NO3S.5Na/c1-49-25-33-21(27-9-11-51(37,38)39)31-23(35-25)29-17-7-5-15(19(13-17)53(43,44)45)3-4-16-6-8-18(14-20(16)54(46,47)48)30-24-32-22(34-26(36-24)50-2)28-10-12-52(40,41)42;6-3-1-5-2-4-7;3-1-2-7(4,5)6;;;;;/h3-8,13-14H,9-12H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,29,31,33,35)(H2,28,30,32,34,36);5-7H,1-4H2;1-3H2,(H,4,5,6);;;;;/q;;;5*+1/p-5/b4-3+;;;;;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H43N12Na5O19S5
Molecular Weight 1174.09
AlogP -20.79
Hydrogen Bond Acceptor 27.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 20.0
Polar Surface Area 521.35
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 85169-39-7
NORMAN SUSDAT
PubChem 44147312
CONTENTS