Geometry & MOs

Info

ID:	84653
PubChem CID:	49869123
Reduced:	BrNF2O3C36H54 (1)
Stoich.:	ABC2D3E36F54 (1)
Weight, g/mol:	586.407176
ΔH_f, kcal/mol:	-257.22
Dipole, Da:	6.15
IP(EA), eV:	-7.48(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	1

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

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCCO)OC)CC3=CC(=C(C=C3)F)F.[Br-]

DOS

IR

Vibrations