Geometry & MOs

Info

ID:	84712
PubChem CID:	49869398
Reduced:	BrClOSN2H20C21 (1)
Stoich.:	ABCDE2F20G21 (1)
Weight, g/mol:	661.24007
ΔH_f, kcal/mol:	28.87
Dipole, Da:	5.04
IP(EA), eV:	-8.86(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,5-difluorophenyl)methyl]-1-hexyl-6-methoxy-5-octoxy-7-thiophen-3-yl-3,4-dihydroisoquinolin-2-ium;bromide

Drug info:

PubChemData

Smile

CC(C)(C)C1=C(SC(=N1)N/C=C/2\C=C(C=CC2=O)Br)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations