Geometry & MOs

Info

ID:	167186
PubChem CID:	74793181
Reduced:	ON4C21H23 (1)
Stoich.:	AB4C21D23 (1)
Weight, g/mol:	421.260351
ΔH_f, kcal/mol:	62.39
Dipole, Da:	13.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120668
Charge, e:	1

Chem-info

IUPAC name:

N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-1-ium-3-yl]benzamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C[NH2+]C2CCCC3=NC(=NC=C23)C4=CN=CC=C4

DOS

IR

Vibrations