DECANEDIAMIDE, N,N'-BIS(3,4-DICYANOPHENYL)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069183

Structure

InChI Key NSKQFRRGJXVKEE-UHFFFAOYSA-N
Smiles O=C(CCCCCCCCC(=O)Nc1ccc(C#N)c(c1)C#N)Nc1cc(C#N)c(cc1)C#N
InChI
InChI=1S/C26H24N6O2/c27-15-19-9-11-23(13-21(19)17-29)31-25(33)7-5-3-1-2-4-6-8-26(34)32-24-12-10-20(16-28)22(14-24)18-30/h9-14H,1-8H2,(H,31,33)(H,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24N6O2
Molecular Weight 452.2
AlogP 4.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 153.36
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 57414-42-3
NORMAN SUSDAT
PubChem 93668
ChemSpider 84551.0
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