(R)-2,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-3-METHYL-1-PHENYL-1H-3-BENZAZEPINIUM HYDROGEN MALEATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3045803

Structure

InChI Key TYNKKGLBKXZIHX-XLOMBBFOSA-M
Smiles O=C([O-])C=CC(=O)[O-].O(C=1C=C2C(=CC1OC)C(C=3C=CC=CC3)C[NH+](C)CC2)C
InChI
InChI=1/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23NO2
Molecular Weight 412.18
AlogP 1.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 99.13
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 39624-66-3
NORMAN SUSDAT
PubChem 5024
CONTENTS