DIDECYLDIMETHYLAMMONIUM CHLORIDE


Synonyms	Didecyldimethylammonium Chloride
UNII	JXN40O9Y9B
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	RUPBZQFQVRMKDG-UHFFFAOYSA-M
Smiles	[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChI	InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H48N.Cl
Molecular Weight	362.08
AlogP	7.1
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	18.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Fungistatic activity against Penicillium citrinum AM 354 assessed as effect on diameter of fungal growth zone	Penicillium citrinum	41.6 ug.mL-1
Fungistatic activity against Fusarium tricinctum AM 16 assessed as effect on diameter of fungal growth zone	Fusarium tricinctum	27.9 ug.mL-1
Fungistatic activity against Fusarium oxysporum AM 13 assessed as effect on diameter of fungal growth zone	Fusarium oxysporum	24.2 ug.mL-1
Fungistatic activity against Fusarium culmorum AM 282 assessed as effect on diameter of fungal growth zone	Fusarium culmorum	24.5 ug.mL-1
Fungistatic activity against Aspergillus ochraceus AM 456 assessed as effect on diameter of fungal growth zone	Aspergillus ochraceus	51.3 ug.mL-1
Antifungal activity against Gloeophyllum trabeum BCRC 31614 (wood decay fungi) assessed as reduction of fungi mycelium growth at 100 ug/ml	Gloeophyllum trabeum	100.0 %
Antifungal activity against Laetiporus sulphureus BCRC 35305 (wood decay fungi) assessed as reduction of fungi mycelium growth at 100 ug/ml	Laetiporus sulphureus	100.0 %
Antifungal activity against Trametes versicolor BCRC 35253 wood decay fungi assessed as reduction of fungi mycelium growth at 100 ug/ml	Trametes versicolor	100.0 %
Antifungal activity against Lenzites betulinus BCRC 35296 assessed as reduction of fungi mycelium growth at 100 ug/ml	Lenzites betulinus	100.0 %
Bactericidal activity against Escherichia coli IFO 3806 assessed as log10 reduction in viable cell count at 2.8 uM up to 120 min by agar dilution test	Escherichia coli	None

Cross References

Resources	Reference
ChEMBL	CHEMBL224987
FDA SRS	JXN40O9Y9B
PubChem	23558
SureChEMBL	SCHEMBL20265

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).