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

Structure

InChI Key JVICFMRAVNKDOE-UHFFFAOYSA-M
Smiles [Cl-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC
InChI
InChI=1/C31H42N3.ClH/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H42ClN3
Molecular Weight 491.31
AlogP 3.8
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 9.49
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 2390-59-2
NORMAN SUSDAT