Geometry & MOs

Info

ID:	164728
PubChem CID:	74443927
Reduced:	ClO2N5C22H30 (1)
Stoich.:	AB2C5D22E30 (1)
Weight, g/mol:	412.234865
ΔH_f, kcal/mol:	-35.01
Dipole, Da:	11.5
IP(EA), eV:	-6.78(0.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1CC(C[NH+](C1)CC2=NC3=[N+](C(=O)N(C(=O)C3N2CC4=CC(=CC=C4)Cl)C)C)C

DOS

IR

Vibrations