Geometry & MOs

Info

ID:	305275
PubChem CID:	124767947
Reduced:	NO4C26H30 (1)
Stoich.:	AB4C26D30 (1)
Weight, g/mol:	420.217483
ΔH_f, kcal/mol:	-89.6
Dipole, Da:	3.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.259395
Charge, e:	1

Chem-info

IUPAC name:

4-[[(1S,2R)-2-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol

Drug info:

PubChemData

Smile

C[N@+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)OC)OC)CC4=CC=C(C=C4)O

DOS

IR

Vibrations