N,N'-(3,3'-(NONANE-1,9-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 MBPRFODQNKJUMW-RPZUVYPISA-N
Smiles [O-][N+](=O)\N=C\1/N(CCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C27H36Cl2N10O4/c28-24-10-8-22(18-30-24)20-36-16-14-34(26(36)32-38(40)41)12-6-4-2-1-3-5-7-13-35-15-17-37(27(35)33-39(42)43)21-23-9-11-25(29)31-19-23/h8-11,18-19H,1-7,12-17,20-21H2/b32-26+,33-27+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36Cl2N10O4
Molecular Weight 635.55
AlogP 9.08
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 16.0
Polar Surface Area 155.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2271616
PubChem 76316027
SureChEMBL SCHEMBL5194060
CONTENTS