Geometry & MOs

Info

ID:	27445
PubChem CID:	821364
Reduced:	NO3C20H26 (1)
Stoich.:	AB3C20D26 (1)
Weight, g/mol:	328.191269
ΔH_f, kcal/mol:	-69.28
Dipole, Da:	5.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.238398
Charge, e:	1

Chem-info

IUPAC name:

4-[[(1S)-6,7-dimethoxy-2,2-dimethyl-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)C

DOS

IR

Vibrations