(1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS(PIPERIDINE-3,1-DIYL))BIS((4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)METHANONE)DIHYDROBROMIDE

/static/temp/default.svg Search structure
Molecule Category Salt-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 LUZPDAXFQWBHBM-UHFFFAOYSA-N
Smiles Br.Clc1ccccc1N2CCN(CC2)C(=O)C3CCCN(Cc4ccc(CN5CCCC(C5)C(=O)N6CCN(CC6)c7ccccc7Cl)cc4)C3
InChI
InChI=1S/C40H50Cl2N6O2.BrH/c41-35-9-1-3-11-37(35)45-19-23-47(24-20-45)39(49)33-7-5-17-43(29-33)27-31-13-15-32(16-14-31)28-44-18-6-8-34(30-44)40(50)48-25-21-46(22-26-48)38-12-4-2-10-36(38)42;/h1-4,9-16,33-34H,5-8,17-30H2;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H51BrCl2N6O2
Molecular Weight 798.68
AlogP 6.61
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 53.58
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2263097
PubChem 76323123
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