Geometry & MOs

Info

ID:	193617
PubChem CID:	78413728
Reduced:	O4N5C21H29 (1)
Stoich.:	A4B5C21D29 (1)
Weight, g/mol:	416.07221
ΔH_f, kcal/mol:	-102.09
Dipole, Da:	9.27
IP(EA), eV:	-8.65(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-[(4-bromophenyl)methyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-4-ium-1,3-dione

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2CCCCN3C2=NC4C3C(=O)N(C(=O)N4C)CCOC

DOS

IR

Vibrations