1H-BENZIMIDAZOLIUM, 5-CHLORO-2-[3-[5-CHLORO-3-ETHYL-1,3-DIHYDRO-1-(4-SULFOBUTYL)-6-(TRIFLUOROMETHYL)-2H-BENZIMIDAZOL-2-YLIDENE]-1-PROPENYL]-3-ETHYL-1-(4-SULFOBUTYL)-6-(TRIFLUOROMETHYL)-, INNER SALT, SODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID4067779

Structure

InChI Key RYNJTCIHLVYZOG-UHFFFAOYSA-M
Smiles [Na+].CCn1/c(=CC=Cc2[n+](CCCCS(=O)(=O)[O-])c3c(cc(Cl)c(c3)C(F)(F)F)n2CC)/n(CCCCS(=O)(=O)[O-])c2c1cc(Cl)c(c2)C(F)(F)F
InChI
InChI=1S/C31H34Cl2F6N4O6S2/c1-3-40-26-18-22(32)20(30(34,35)36)16-24(26)42(12-5-7-14-50(44,45)46)28(40)10-9-11-29-41(4-2)27-19-23(33)21(31(37,38)39)17-25(27)43(29)13-6-8-15-51(47,48)49/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,44,45,46,47,48,49)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H35Cl2F6N4O6S2
Molecular Weight 807.13
AlogP 7.83
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 124.03
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 33628-07-8
NORMAN SUSDAT
ChemSpider 4590279.0
CONTENTS