Geometry & MOs

Info

ID:	174847
PubChem CID:	75822364
Reduced:	ON4C21H27 (1)
Stoich.:	AB4C21D27 (1)
Weight, g/mol:	303.218487
ΔH_f, kcal/mol:	22.7
Dipole, Da:	9.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.987868
Charge, e:	1

Chem-info

IUPAC name:

5,6-dimethyl-2-[4-(piperazin-4-ium-1-ylmethyl)phenyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC2=CC=C(C=C2)C3NC(CC(=O)N3)C4=CC=NC=C4

DOS

IR

Vibrations