Geometry & MOs

Info

ID:	222806
PubChem CID:	85332581
Reduced:	BrON5H28C29 (1)
Stoich.:	ABC5D28E29 (1)
Weight, g/mol:	462.229386
ΔH_f, kcal/mol:	65.77
Dipole, Da:	4.77
IP(EA), eV:	-8.12(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-amino-7-(naphthalen-2-ylmethyl)-9-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-purin-7-ium-6-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C=[N+](C4C3NC(NC4=O)N)CC5=CC6=CC=CC=C6C=C5.[Br-]

DOS

IR

Vibrations