Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10886392

Structure

InChI Key UXCYGNZBYVCSMV-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4C)C)C13)NCCC[N+](C)(C)C.O=S(=O)([O-])OC
InChI
InChI=1/C28H31N3O2.CH4O4S/c1-18-11-12-22(19(2)17-18)30-24-14-13-23(29-15-8-16-31(3,4)5)25-26(24)28(33)21-10-7-6-9-20(21)27(25)32;1-5-6(2,3)4/h6-7,9-14,17H,8,15-16H2,1-5H3,(H-,29,30,32,33);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32N3O2
Molecular Weight 553.22
AlogP 5.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 123.87
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 60352-98-9
NORMAN SUSDAT
PubChem 162912