DIOCTADECYLDIMETHYLPHOSPHONIUM CHLORIDE

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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 YLXHRBICHFWBGZ-UHFFFAOYSA-M
Smiles [Cl-].CCCCCCCCCCCCCCCCCC[P+](C)(C)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C38H80P.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H80ClP
Molecular Weight 603.47
AlogP 15.84
Number of Rotational Bond 34.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2253487
PubChem 9895001
SureChEMBL SCHEMBL7556604
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