Geometry & MOs

Info

ID:	84652
PubChem CID:	49869122
Reduced:	NF2O3C36H54 (1)
Stoich.:	AB2C3D36E54 (1)
Weight, g/mol:	665.32551
ΔH_f, kcal/mol:	-241.03
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.205380
Charge, e:	0

Chem-info

IUPAC name:

8-[[2-[(3,4-difluorophenyl)methyl]-6-methoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium-5-yl]oxy]octan-1-ol;bromide

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCCO)OC)CC3=C(C=CC=C3F)F

DOS

IR

Vibrations