Geometry & MOs

Info

ID:	84755
PubChem CID:	49869677
Reduced:	ClNO2C32H47 (1)
Stoich.:	ABC2D32E47 (1)
Weight, g/mol:	704.3728
ΔH_f, kcal/mol:	-101.05
Dipole, Da:	0.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.206760
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(2,5-difluorophenyl)methyl]-5-octoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium-6-yl]morpholine;bromide

Drug info:

PubChemData

Smile

CCCCCCCCOC1=C(C=CC2=C1CC[N+](=C2CCCCCCC)CC3=CC(=CC=C3)Cl)OC

DOS

IR

Vibrations