Geometry & MOs

Info

ID:	401149
PubChem CID:	135050343
Reduced:	NSO3H23C24 (1)
Stoich.:	ABC3D23E24 (1)
Weight, g/mol:	323.175953
ΔH_f, kcal/mol:	-34.57
Dipole, Da:	6.56
IP(EA), eV:	-9.09(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(6-hydroxy-7-methoxy-1,2-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)acetonitrile

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](CN1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

DOS

IR

Vibrations