Geometry & MOs

Info

ID:	20780
PubChem CID:	585659
Reduced:	O3N4C16H18 (1)
Stoich.:	A3B4C16D18 (1)
Weight, g/mol:	314.13789
ΔH_f, kcal/mol:	7.24
Dipole, Da:	2.8
IP(EA), eV:	-8.53(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxidopyrimidin-1-ium

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=[N+]4[O-]

DOS

IR

Vibrations