Geometry & MOs

Info

ID:	192679
PubChem CID:	78301301
Reduced:	N4O4C18H21 (1)
Stoich.:	A4B4C18D21 (1)
Weight, g/mol:	369.192666
ΔH_f, kcal/mol:	-75.86
Dipole, Da:	3.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.337327
Charge, e:	1

Chem-info

IUPAC name:

8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)C)C=CC3=C(C(=CC=C3)OC)OC

DOS

IR

Vibrations