Geometry & MOs

Info

ID:	166676
PubChem CID:	74723215
Reduced:	SN3O3C27H33 (1)
Stoich.:	AB3C3D27E33 (1)
Weight, g/mol:	439.259683
ΔH_f, kcal/mol:	-69.55
Dipole, Da:	5.98
IP(EA), eV:	-9.19(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CC(C)CC1=NN=C(S1)N2C(C3=C(C2=O)OC4CCCCC4C3=O)C5=CC=C(C=C5)C(C)(C)C

DOS

IR

Vibrations