TRIDIHEXETHYL

Search structure
Synonyms:
Status: Approved (1954)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A03AB08
UNII: 7HE50A367X

Structure
InChI Key NPRHVSBSZMAEIN-UHFFFAOYSA-N
Smile 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

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 9701
ChEMBL CHEMBL1201354
DrugBank DB00505
DrugCentral 2737
EPA CompTox DTXSID0048553
FDA SRS 7HE50A367X
Human Metabolome Database HMDB0014648
KEGG C07861
PharmGKB PA164746229
PubChem 20299
SureChEMBL SCHEMBL94230
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