Geometry & MOs

Info

ID:	164726
PubChem CID:	74443925
Reduced:	O2N5C20H25 (1)
Stoich.:	A2B5C20D25 (1)
Weight, g/mol:	412.234865
ΔH_f, kcal/mol:	-18.97
Dipole, Da:	16.58
IP(EA), eV:	-7.83(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)C[NH+]3CCC(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations