4,4'-(3,3'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(AZANEDIYL)BIS(3-OXOPROPANE-3,1-DIYL))BIS(4-METHYLMORPHOLIN-4-IUM)

/static/temp/default.svg Search structure
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 DRARXLHHXLUMEP-UHFFFAOYSA-P
Smiles C[N+]1(CCC(=O)Nc2ccc3c4ccc(NC(=O)CC[N+]5(C)CCOCC5)cc4C(=O)c3c2)CCOCC1
InChI
InChI=1S/C29H36N4O5/c1-32(11-15-37-16-12-32)9-7-27(34)30-21-3-5-23-24-6-4-22(20-26(24)29(36)25(23)19-21)31-28(35)8-10-33(2)13-17-38-18-14-33/h3-6,19-20H,7-18H2,1-2H3/p+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38N4O5
Molecular Weight 522.64
AlogP -1.66
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 93.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL1184051
PubChem 10557163
CONTENTS