Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0072776

Structure

InChI Key BYPXXACLPKXOFX-UHFFFAOYSA-N
Smiles CCCCCCCCCCCC(=O)NCCNCCNCCNCCN
InChI
InChI=1S/C20H45N5O/c1-2-3-4-5-6-7-8-9-10-11-20(26)25-19-18-24-17-16-23-15-14-22-13-12-21/h22-24H,2-19,21H2,1H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H45N5O1
Molecular Weight 371.36
AlogP 2.59
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 21.0
Polar Surface Area 94.7
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 73772-47-1
NORMAN SUSDAT
PubChem 173221
ChemSpider 151246.0