Geometry & MOs

Info

ID:	166969
PubChem CID:	74759453
Reduced:	ClO3N6C23H29 (1)
Stoich.:	AB3C6D23E29 (1)
Weight, g/mol:	466.269239
ΔH_f, kcal/mol:	-21.7
Dipole, Da:	3.85
IP(EA), eV:	-7.12(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

2-[(2,5-dimethylphenyl)methyl]-4,7,8-trimethyl-6-(2-morpholin-4-ium-4-ylethyl)-9aH-purino[7,8-a]imidazol-4-ium-1,3-dione

Drug info:

PubChemData

Smile

CC1=C[N+]2=C(N1CCC[NH+]3CCOCC3)N=C4C2C(=O)N(C(=O)N4C)CC5=CC=CC=C5Cl

DOS

IR

Vibrations