Geometry & MOs

Info

ID:	222011
PubChem CID:	85293349
Reduced:	N2O3C29H32 (1)
Stoich.:	A2B3C29D32 (1)
Weight, g/mol:	458.14489
ΔH_f, kcal/mol:	-101.28
Dipole, Da:	3.61
IP(EA), eV:	-8.91(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl hydrogen sulfate

Drug info:

PubChemData

Smile

CCCCC1CC2=C(CCC(=O)N2C(C)C3=CC=CC=C3)C4C1C(=O)N(C4=O)C5=CC=CC=C5

DOS

IR

Vibrations