Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VR2LXX3UHH
EPA CompTox DTXSID7072541

Structure

InChI Key BLDQUHPMDSICNF-UHFFFAOYSA-N
Smiles CCCCC(CCCC)c1cc(ncc1)c1cc(ccn1)C(CCCC)CCCC
InChI
InChI=1S/C28H44N2/c1-5-9-13-23(14-10-6-2)25-17-19-29-27(21-25)28-22-26(18-20-30-28)24(15-11-7-3)16-12-8-4/h17-24H,5-16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H44N2
Molecular Weight 408.35
AlogP 9.07
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 25.78
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 72230-93-4
NORMAN SUSDAT
FDA SRS VR2LXX3UHH
PubChem 174984
ChemSpider 152572.0