N,N'-(3,3'-(BUT-2-YNE-1,4-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MNCNHZZVQCNZGC-GPAWKIAZSA-N
Smiles [O-][N+](=O)\N=C\1/N(CC#CCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C22H22Cl2N10O4/c23-19-5-3-17(13-25-19)15-31-11-9-29(21(31)27-33(35)36)7-1-2-8-30-10-12-32(22(30)28-34(37)38)16-18-4-6-20(24)26-14-18/h3-6,13-14H,7-12,15-16H2/b27-21+,28-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22Cl2N10O4
Molecular Weight 561.38
AlogP 6.75
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 10.0
Polar Surface Area 155.09
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2286697
PubChem 76334581
SureChEMBL SCHEMBL5196293
CONTENTS