Geometry & MOs

Info

ID:	141946
PubChem CID:	52955791
Reduced:	ClON3H20C23 (1)
Stoich.:	ABC3D20E23 (1)
Weight, g/mol:	459.250849
ΔH_f, kcal/mol:	85.14
Dipole, Da:	2.3
IP(EA), eV:	-8.81(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(4-benzylpiperazin-1-ium-1-ylidene)-3-methyl-7-(3-phenylpropyl)-9H-purine-2,6-dione

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)C2=NC(=NC3=CC=CC=C3Cl)C4C=CC=CC4=N2

DOS

IR

Vibrations