Geometry & MOs

Info

ID:	173610
PubChem CID:	75662106
Reduced:	N2O2C8H9 (1)
Stoich.:	A2B2C8D9 (1)
Weight, g/mol:	382.260686
ΔH_f, kcal/mol:	1.46
Dipole, Da:	1.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.896192
Charge, e:	1

Chem-info

IUPAC name:

N-(4-methylphenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-3-ium-4-yl)piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

CC(=C)CC1C(=NC=NC1=O)[O-]

DOS

IR

Vibrations