Geometry & MOs

Info

ID:	193322
PubChem CID:	78375685
Reduced:	O4N5C19H23 (1)
Stoich.:	A4B5C19D23 (1)
Weight, g/mol:	397.175004
ΔH_f, kcal/mol:	-114.03
Dipole, Da:	5.07
IP(EA), eV:	-8.91(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

ethyl 2-[6-(3,5-dimethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazole-4,9-diium-2-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2CCN3C2=NC4C3C(=O)N(C(=O)N4C)CC(=O)OC)C

DOS

IR

Vibrations