N,N'-(3,3'-(HEPTANE-1,7-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE

/static/temp/default.svg Search structure
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 RDIPHPQKELWTIH-AMLXCYGQSA-N
Smiles [O-][N+](=O)\N=C\1/N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C25H32Cl2N10O4/c26-22-8-6-20(16-28-22)18-34-14-12-32(24(34)30-36(38)39)10-4-2-1-3-5-11-33-13-15-35(25(33)31-37(40)41)19-21-7-9-23(27)29-17-21/h6-9,16-17H,1-5,10-15,18-19H2/b30-24+,31-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32Cl2N10O4
Molecular Weight 607.49
AlogP 8.17
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 14.0
Polar Surface Area 155.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0
Assay Description Organism Bioactivity Reference
Octanol-water partition coefficient, log P of the compound None 5.18
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality after soil treatment on third day of infestation Plutella xylostella None
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality after soil treatment at 25 degC measured after 11th day of infestation Myzus persicae None
Insecticidal activity against Nilaparvata lugens (brown plant hoppers) in rice seedlings root dipped in compound assessed as mortality at 100 mg/l measured after 14 days of drench application by systemic insecticidal activity assay Nilaparvata lugens None
Insecticidal activity against Nilaparvata lugens (brown planthoppers) in rice seedlings root dipped in compound assessed as mortality at 100 mg/l measured after 7 days of drench application by systemic insecticidal activity assay Nilaparvata lugens None
Insecticidal activity against Nilaparvata lugens (brown planthoppers) in rice seedlings root dipped in compound assessed as mortality at 100 mg/l measured after 3 days of drench application by systemic insecticidal activity assay Nilaparvata lugens None
Insecticidal activity against Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality at 10 mg/l measured on day 3 after foliar treatment by residual insecticidal activity assay Plutella xylostella None
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated chinese cabbage leaves assessed as mortality at 10 mg/l measured on day 3 after foliar treatment by residual insecticidal activity assay Myzus persicae None
Insecticidal activity against Nilaparvata lugens (brown planthopper) in rice seedlings assessed as mortality measured on day 3 after foliar treatment by residual insecticidal activity assay Nilaparvata lugens None
Insecticidal activity against Spodoptera litura in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 10 mg/l at 25 degC measured after 120 hr Spodoptera litura 23.0 %
Insecticidal activity against Spodoptera litura in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 100 mg/l at 25 degC measured after 120 hr Spodoptera litura 85.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 10 mg/l at 25 degC measured after 120 hr Myzus persicae 93.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated chinese cabbage leaves assessed as mortality after foliar dipping at 100 mg/l at 25 degC measured after 120 hr Myzus persicae 97.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2271614
PubChem 76334211
SureChEMBL SCHEMBL5194666
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