Geometry & MOs

Info

ID:	166781
PubChem CID:	74733494
Reduced:	Cl2O2N7C19H24 (1)
Stoich.:	A2B2C7D19E24 (1)
Weight, g/mol:	515.208803
ΔH_f, kcal/mol:	-5.59
Dipole, Da:	5.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.859602
Charge, e:	2

Chem-info

IUPAC name:

dibenzyl-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-3-ium-8-yl]methyl]azanium

Drug info:

PubChemData

Smile

CN1CCN(CC1)NC2=[N+](C3C(=N2)N(C(=O)N(C3=O)C)C)CC4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations