Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90239665

Structure

InChI Key USEFLVZSSJSALE-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCNCCN(CCN)CCCCCCCCCCCC
InChI
InChI=1S/C28H61N3/c1-3-5-7-9-11-13-15-17-19-21-24-30-25-28-31(27-23-29)26-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H61N3
Molecular Weight 439.49
AlogP 7.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 27.0
Polar Surface Area 41.29
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 93803-02-2
NORMAN SUSDAT
PubChem 3022385
ChemSpider 2288899.0