Geometry & MOs

Info

ID:	160842
PubChem CID:	57389958
Reduced:	NSH24C25 (1)
Stoich.:	ABC24D25 (1)
Weight, g/mol:	515.058
ΔH_f, kcal/mol:	80.22
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.136792
Charge, e:	0

Chem-info

IUPAC name:

3-(4-fluorophenyl)sulfanyl-1-(4-phenylbutyl)quinolin-1-ium;iodide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCCC[N+]2=CC(=CC3=CC=CC=C32)SC4=CC=CC=C4

DOS

IR

Vibrations