3-PYRIDINECARBONITRILE, 5-[[2-CHLORO-4-(METHYLSULFONYL)PHENYL]AZO]-4-METHYL-2,6-BIS[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069809

Structure

InChI Key KHCSUKFEUGAVRT-UHFFFAOYSA-N
Smiles Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(NCCCOCCOc2ccccc2)c1N=Nc1c(Cl)cc(cc1)S(=O)(=O)C
InChI
InChI=1S/C36H41ClN6O6S/c1-27-31(26-38)35(39-17-9-19-46-21-23-48-28-11-5-3-6-12-28)41-36(40-18-10-20-47-22-24-49-29-13-7-4-8-14-29)34(27)43-42-33-16-15-30(25-32(33)37)50(2,44)45/h3-8,11-16,25H,9-10,17-24H2,1-2H3,(H2,39,40,41)/b43-42+

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H41Cl1N6O6S1
Molecular Weight 720.25
AlogP 6.95
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 159.75
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 63281-10-7
NORMAN SUSDAT
PubChem 113170
ChemSpider 101429.0
CONTENTS