TRIDIHEXETHYL


Synonyms	Tridihexethyl Tridihexethyl cation Tridihexethyl ion
Status
Molecule Category	Free-form
ATC	A03AB08
UNII	7HE50A367X
EPA CompTox	DTXSID0048553


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

Structure


InChI Key	NPRHVSBSZMAEIN-UHFFFAOYSA-N
Smiles	CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChI	InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H36NO+
Molecular Weight	318.53
AlogP	4.72
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Related Entries

Cross References

Resources	Reference
ChEBI	9701
ChEMBL	CHEMBL1201354
DrugBank	DB00505
DrugCentral	2737
FDA SRS	7HE50A367X
Human Metabolome Database	HMDB0014648
KEGG	C07861
PharmGKB	PA164746229
PubChem	20299
SureChEMBL	SCHEMBL94230

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).