Geometry & MOs

Info

ID:	401150
PubChem CID:	135050345
Reduced:	N2O2C20H23 (1)
Stoich.:	A2B2C20D23 (1)
Weight, g/mol:	450.08042
ΔH_f, kcal/mol:	12.44
Dipole, Da:	6.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867696
Charge, e:	0

Chem-info

IUPAC name:

2-(1-benzyl-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)acetonitrile;iodide

Drug info:

PubChemData

Smile

CC1C2=CC(=C(C=C2C(C[N+]1(C)CC#N)C3=CC=CC=C3)O)OC

DOS

IR

Vibrations