TETRASODIUM 4,4'-BIS[[4-[(2-HYDROXYETHYL)METHYLAMINO]-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80889976

Structure

InChI Key RZQYLDRJOVNEAS-GWIKJDHCSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC=2N=C(N=C(N2)N(C)CCO)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])NC5=NC(=NC(=N5)N(C)CCO)NC6=CC=CC(=C6)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]
InChI
InChI=1/C38H40N12O14S4.4Na/c1-49(15-17-51)37-45-33(39-25-5-3-7-29(19-25)65(53,54)55)43-35(47-37)41-27-13-11-23(31(21-27)67(59,60)61)9-10-24-12-14-28(22-32(24)68(62,63)64)42-36-44-34(46-38(48-36)50(2)16-18-52)40-26-6-4-8-30(20-26)66(56,57)58;;;;/h3-14,19-22,51-52H,15-18H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H40N12O14S4
Molecular Weight 1104.09
AlogP -12.62
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 16.0
Polar Surface Area 414.12
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 68413-51-4
NORMAN SUSDAT
CONTENTS