Geometry & MOs

Info

ID:	230077
PubChem CID:	87570032
Reduced:	O6C23H26 (2)
Stoich.:	A6B23C26 (2)
Weight, g/mol:	342.162467
ΔH_f, kcal/mol:	-236.72
Dipole, Da:	2.42
IP(EA), eV:	-8.84(0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-butyl-2-[2-(4-chlorophenyl)propyl]-3H-isoindol-2-ium-1-one

Drug info:

PubChemData

Smile

C1C2CC3(CC1(CC(C2)(C3)C4=C(C=CC=C4OCC5CO5)OCC6CO6)C7=C(C=CC=C7OCC8CO8)OCC9CO9)C1=C(C=CC=C1OCC1CO1)OCC1CO1

DOS

IR

Vibrations