SODIUM HYDROGEN 5,6-DICHLORO-2-[3-[5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-3-(4-SULPHONATOBUTYL)-2H-BENZIMIDAZOL-2-YLIDENE]-1-PROPENYL]-1-ETHYL-3-(4-SULPHONATOBUTYL)-1H-BENZIMIDAZOLIUM

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80968619

Structure

InChI Key YQMJMTLRXPOOLN-UHFFFAOYSA-N
Smiles [H+].[Na+].O=S(=O)([O-])CCCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC3N(C4=CC(Cl)=C(Cl)C=C4[NH+]3CC)CCCCS(=O)(=O)[O-])CC
InChI
InChI=1/C29H36Cl4N4O6S2.Na.H2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43;;/h9-11,16-19,28H,3-8,12-15H2,1-2H3,(H,38,39,40)(H,41,42,43);;1H/q;2*+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36Cl4N4O6S2
Molecular Weight 764.08
AlogP 4.26
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 124.53
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 53841-40-0
NORMAN SUSDAT
CONTENTS