Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00954019

Structure

InChI Key ZIENXIAZWJNLEK-UHFFFAOYSA-M
Smiles [I-].O1C=2C=CC=CC2N(C1=CC=CC3=CC=[N+](C=4C=CC=CC34)CC)CC
InChI
InChI=1/C23H23N2O.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23N2O
Molecular Weight 470.09
AlogP 2.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 19.47
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 32151-96-5
NORMAN SUSDAT