Geometry & MOs

Info

ID:	192013
PubChem CID:	78213552
Reduced:	O3N4C25H30 (1)
Stoich.:	A3B4C25D30 (1)
Weight, g/mol:	462.177744
ΔH_f, kcal/mol:	-15.82
Dipole, Da:	4.36
IP(EA), eV:	-8.7(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

Drug info:

PubChemData

Smile

CCCC1C2C(C(=C(OC2NN1)N)C#N)C3=C(C(=CC=C3)OCC)OCC4=CC=CC=C4

DOS

IR

Vibrations