Geometry & MOs

Info

ID:	84637
PubChem CID:	49868992
Reduced:	NCl2O3C35H52 (1)
Stoich.:	AB2C3D35E52 (1)
Weight, g/mol:	604.332425
ΔH_f, kcal/mol:	-143.58
Dipole, Da:	4.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.150955
Charge, e:	1

Chem-info

IUPAC name:

7-[[2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium-5-yl]oxy]heptan-1-ol

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCO)OC)CC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations