1H-BENZIMIDAZOLIUM, 2-[3-[1,3-DIHYDRO-1-METHYL-3-(3-SULFOPROPYL)-5-(TRIFLUOROMETHYL)-2H-BENZIMIDAZOL-2-YLIDENE]-1-PROPENYL]-1-METHYL-3-(3-SULFOPROPYL)-5-(TRIFLUOROMETHYL)-, INNER SALT, SODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7069998

Structure

InChI Key IUNMFJCYRMCJST-UHFFFAOYSA-M
Smiles [Na+].Cn1/c(=CC=Cc2[n+](CCCS(=O)(=O)[O-])c3c(ccc(c3)C(F)(F)F)n2C)/n(CCCS(=O)(=O)[O-])c2c1ccc(c2)C(F)(F)F
InChI
InChI=1S/C27H28F6N4O6S2/c1-34-20-10-8-18(26(28,29)30)16-22(20)36(12-4-14-44(38,39)40)24(34)6-3-7-25-35(2)21-11-9-19(27(31,32)33)17-23(21)37(25)13-5-15-45(41,42)43/h3,6-11,16-17H,4-5,12-15H2,1-2H3,(H-,38,39,40,41,42,43)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29F6N4O6S2
Molecular Weight 683.14
AlogP 4.87
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 124.03
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 63815-86-1
NORMAN SUSDAT
ChemSpider 102063.0
CONTENTS