Geometry & MOs

Info

ID:	84863
PubChem CID:	49870369
Reduced:	BrNO2F3C35H49 (1)
Stoich.:	ABC2D3E35F49 (1)
Weight, g/mol:	605.268
ΔH_f, kcal/mol:	-261.27
Dipole, Da:	3.06
IP(EA), eV:	-8.42(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,6-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-5-[(Z)-oct-1-enyl]-3,4-dihydroisoquinolin-2-ium;bromide

Drug info:

PubChemData

Smile

CCCCCCCCC1=[N+](CCC2=C(C(=C(C=C21)OC)OC)/C=C\CCCCCC)CC3=CC=C(C=C3)C(F)(F)F.[Br-]

DOS

IR

Vibrations