1,1'-(3,3'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(AZANEDIYL)BIS(3-OXOPROPANE-3,1-DIYL))BIS(2-(HYDROXYMETHYL)-1-METHYLPIPERIDINIUM)

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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 BKDMICIBSRKEST-UHFFFAOYSA-P
Smiles C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CC[N+]5(C)CCCCC5CO)ccc34)CCCCC1CO
InChI
InChI=1S/C33H44N4O5/c1-36(15-5-3-7-25(36)21-38)17-13-31(40)34-23-9-11-27-28-12-10-24(20-30(28)33(42)29(27)19-23)35-32(41)14-18-37(2)16-6-4-8-26(37)22-39/h9-12,19-20,25-26,38-39H,3-8,13-18,21-22H2,1-2H3/p+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H46N4O5
Molecular Weight 578.74
AlogP -0.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 115.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL1184009
PubChem 10509702
CONTENTS