Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30235681

Structure

InChI Key CTHNIBNPESVSGL-UHFFFAOYSA-N
Smiles C1CCC(CC1)c1ccc(Nc2ccc(Nc3ccc(cc3)C3CCCCC3)cc2)cc1
InChI
InChI=1S/C30H36N2/c1-3-7-23(8-4-1)25-11-15-27(16-12-25)31-29-19-21-30(22-20-29)32-28-17-13-26(14-18-28)24-9-5-2-6-10-24/h11-24,31-32H,1-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36N2
Molecular Weight 424.29
AlogP 9.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 24.06
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 86579-41-1
NORMAN SUSDAT
PubChem 3021118
ChemSpider 2287814.0