DISODIUM 4,4'-BIS[4,6-BIS[[3-[2-(2-HYDROXYETHOXY)ETHOXY]PROPYL]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

Structure

InChI Key RJGUDBGJXDLDCZ-AATRIKPKSA-N
Smiles [Na+].[Na+].OCCOCCOCCCNc1nc(NCCCOCCOCCO)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCCOCCOCCO)nc(NCCCOCCOCCO)n4)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)n1
InChI
InChI=1S/C48H76N12O18S2/c61-15-23-75-31-27-71-19-1-11-49-43-55-44(50-12-2-20-72-28-32-76-24-16-62)58-47(57-43)53-39-9-7-37(41(35-39)79(65,66)67)5-6-38-8-10-40(36-42(38)80(68,69)70)54-48-59-45(51-13-3-21-73-29-33-77-25-17-63)56-46(60-48)52-14-4-22-74-30-34-78-26-18-64/h5-10,35-36,61-64H,1-4,11-34H2,(H,65,66,67)(H,68,69,70)(H3,49,50,53,55,57,58)(H3,51,52,54,56,59,60)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H76N12O18S2
Molecular Weight 1172.48
AlogP -1.95
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 42.0
Polar Surface Area 432.4
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 50556-36-0
NORMAN SUSDAT
CONTENTS