Geometry & MOs

Info

ID:	84651
PubChem CID:	49869118
Reduced:	NO4C25H33 (1)
Stoich.:	AB4C25D33 (1)
Weight, g/mol:	586.407176
ΔH_f, kcal/mol:	-91.1
Dipole, Da:	3.9
IP(EA), eV:	-8.71(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC(CC)C(=O)OC1=C2C3=C(CC4C5C3(CCN4C)[C@@H](O2)C(=O)CC5)C=C1

DOS

IR

Vibrations