Geometry & MOs

Info

ID:	166415
PubChem CID:	74685915
Reduced:	PSN6C21H24 (1)
Stoich.:	ABC6D21E24 (1)
Weight, g/mol:	358.076545
ΔH_f, kcal/mol:	35.06
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786921
Charge, e:	1

Chem-info

IUPAC name:

3,5-bis[(3-chlorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one

Drug info:

PubChemData

Smile

C1CC2=[N+](C1)C3=C(N2)NP(=S)(N=C3NCC4=CC=CC=C4)NCC5=CC=CC=C5

DOS

IR

Vibrations