Geometry & MOs

Info

ID:	14850
PubChem CID:	422463
Reduced:	BrNO4C22H29 (1)
Stoich.:	ABC4D22E29 (1)
Weight, g/mol:	450.128
ΔH_f, kcal/mol:	-79.94
Dipole, Da:	2.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.916314
Charge, e:	1

Chem-info

IUPAC name:

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

Drug info:

PubChemData

Smile

C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3Br)OC)OC)OC)OC)C

DOS

IR

Vibrations