Geometry & MOs

Info

ID:	141971
PubChem CID:	52960196
Reduced:	ClO3N4C25H30 (1)
Stoich.:	AB3C4D25E30 (1)
Weight, g/mol:	433.223966
ΔH_f, kcal/mol:	-57.53
Dipole, Da:	7.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.245987
Charge, e:	1

Chem-info

IUPAC name:

2-(4-benzylpiperazin-1-ium-1-ylidene)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CCN3C2=CC(=[N+]4CC[NH+](CC4)CC5=CC=CC=C5)NC3=O)OC.[Cl-]

DOS

IR

Vibrations