Geometry & MOs

Info

ID:	166782
PubChem CID:	74733495
Reduced:	ClO2N5C29H30 (1)
Stoich.:	AB2C5D29E30 (1)
Weight, g/mol:	514.200978
ΔH_f, kcal/mol:	41.7
Dipole, Da:	10.8
IP(EA), eV:	-6.72(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[(2-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=[N+](C1=O)C)N=C(N2CC3=CC=CC=C3Cl)C[NH+](CC4=CC=CC=C4)CC5=CC=CC=C5

DOS

IR

Vibrations