Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40194710

Structure

InChI Key WBAZLMILKDTIQE-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCNCCNCCNCCCCCCCCCCCC
InChI
InChI=1S/C28H61N3/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-31-28-26-30-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H61N3
Molecular Weight 439.49
AlogP 7.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 28.0
Polar Surface Area 36.09
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 41955-35-5
NORMAN SUSDAT
PubChem 3016308
ChemSpider 2284272.0