DISODIUM 2,2'-((9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)DIIMINO)BIS(3-BROMO-5-BUTYLTOLUENE-4-SULPHONATE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80223634

Structure

InChI Key RPLREUASRUWDQJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].CCCCc1c(c(Br)c(Nc2c3C(=O)c4ccccc4C(=O)c3c(Nc3c(Br)c(c(CCCC)cc3C)S(=O)(=O)[O-])cc2)c(C)c1)S(=O)(=O)[O-]
InChI
InChI=1S/C36H36Br2N2O8S2/c1-5-7-11-21-17-19(3)31(29(37)35(21)49(43,44)45)39-25-15-16-26(28-27(25)33(41)23-13-9-10-14-24(23)34(28)42)40-32-20(4)18-22(12-8-6-2)36(30(32)38)50(46,47)48/h9-10,13-18,39-40H,5-8,11-12H2,1-4H3,(H,43,44,45)(H,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H36Br2N2O8S2
Molecular Weight 846.03
AlogP 9.27
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 166.94
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 73398-29-5
NORMAN SUSDAT
PubChem 44149046
ChemSpider 57522172.0
CONTENTS