Geometry & MOs

Info

ID:	84907
PubChem CID:	49870628
Reduced:	INCl2O2C36H54 (1)
Stoich.:	ABC2D2E36F54 (1)
Weight, g/mol:	679.32616
ΔH_f, kcal/mol:	-60.29
Dipole, Da:	65.97
IP(EA), eV:	-4.23(-3.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-fluorophenyl)methyl]-6-methoxy-5-octoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium;iodide

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCC)OC)CC3=C(C=CC=C3Cl)Cl.[I-]

DOS

IR

Vibrations