Geometry & MOs

Info

ID:	194112
PubChem CID:	78484178
Reduced:	N2O3C10H17 (1)
Stoich.:	A2B3C10D17 (1)
Weight, g/mol:	420.196841
ΔH_f, kcal/mol:	-114.4
Dipole, Da:	4.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756183
Charge, e:	2

Chem-info

IUPAC name:

1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium

Drug info:

PubChemData

Smile

CCN1C(=O)CC(C1=O)[NH+]2CCOCC2

DOS

IR

Vibrations