Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LRE2528Y9E
EPA CompTox DTXSID70863669

Structure

InChI Key MSJBLPVXRJMJSY-UHFFFAOYSA-N
Smiles CCCCC(CC)CN1CN2CN(CC(CC)CCCC)CC2(C)C1
InChI
InChI=1S/C22H45N3/c1-6-10-12-20(8-3)14-23-16-22(5)17-24(19-25(22)18-23)15-21(9-4)13-11-7-2/h20-21H,6-19H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H45N3
Molecular Weight 351.36
AlogP 5.03
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 9.72
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 5980-31-4
NORMAN SUSDAT
FDA SRS LRE2528Y9E