Geometry & MOs

Info

ID:	125274
PubChem CID:	50917938
Reduced:	NO3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	354.206919
ΔH_f, kcal/mol:	-29.82
Dipole, Da:	17.69
IP(EA), eV:	-6.34(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-methoxy-5-[[(1S,2R)-6-methoxy-2-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations