Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50917654

Structure

InChI Key QWHFTNGGASLTIP-UHFFFAOYSA-N
Smiles NCCN(CCN(CCCCCCCC)CCCCCCCC)CCCCCCCC
InChI
InChI=1/C28H61N3/c1-4-7-10-13-16-19-23-30(24-20-17-14-11-8-5-2)27-28-31(26-22-29)25-21-18-15-12-9-6-3/h4-29H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H61N3
Molecular Weight 439.49
AlogP 7.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 26.0
Polar Surface Area 32.5
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 93839-43-1
NORMAN SUSDAT
PubChem 3022545