Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30226014

Structure

InChI Key SOLJWCBXDDWHBS-UHFFFAOYSA-N
Smiles CC(C)(C)C1=NN=C(C=C(C1)c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C
InChI
InChI=1S/C33H39N3/c1-32(2,3)30-21-28(22-31(35-34-30)33(4,5)6)27-17-19-29(20-18-27)36(23-25-13-9-7-10-14-25)24-26-15-11-8-12-16-26/h7-21H,22-24H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H39N3
Molecular Weight 477.31
AlogP 8.57
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 27.96
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 75042-16-9
NORMAN SUSDAT
PubChem 44147823
ChemSpider 31150094.0