3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS{4-[(4-METHYL-3-PHENYLPIPERAZIN-1-YL)METHYL]SYDNONE}

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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 ZGQFBCCNVXJWLQ-UHFFFAOYSA-N
Smiles CN1CCN(Cc2c([O-])on[n+]2c3ccc(Cc4ccc(cc4)[n+]5noc([O-])c5CN6CCN(C)C(C6)c7ccccc7)cc3)CC1c8ccccc8
InChI
InChI=1S/C41H44N8O4/c1-44-21-23-46(26-36(44)32-9-5-3-6-10-32)28-38-40(50)52-42-48(38)34-17-13-30(14-18-34)25-31-15-19-35(20-16-31)49-39(41(51)53-43-49)29-47-24-22-45(2)37(27-47)33-11-7-4-8-12-33/h3-20,36-37H,21-29H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H44N8O4
Molecular Weight 712.84
AlogP 6.45
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 118.9
Molecular species ACID
Aromatic Rings 6.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2282181
PubChem 76323560
CONTENTS