Geometry & MOs

Info

ID:	5687
PubChem CID:	13491
Reduced:	ClNO4C24H32 (1)
Stoich.:	ABC4D24E32 (1)
Weight, g/mol:	433.201986
ΔH_f, kcal/mol:	-166.43
Dipole, Da:	4.47
IP(EA), eV:	-8.39(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinolin-2-ium;chloride

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)CC2=[NH+]CCC3=CC(=C(C=C32)OCC)OCC)OCC.[Cl-]

DOS

IR

Vibrations