Geometry & MOs

Info

ID:	84864
PubChem CID:	49870371
Reduced:	BrNF2O2C33H46 (1)
Stoich.:	ABC2D2E33F46 (1)
Weight, g/mol:	526.349661
ΔH_f, kcal/mol:	-180.92
Dipole, Da:	2.22
IP(EA), eV:	-8.26(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCCC1=[N+](CCC2=C(C(=C(C=C21)OC)OC)/C=C\CCCCCC)CC3=C(C=CC=C3F)F.[Br-]

DOS

IR

Vibrations