Geometry & MOs

Info

ID:	191626
PubChem CID:	78169766
Reduced:	ClO2N4C13H13 (1)
Stoich.:	AB2C4D13E13 (1)
Weight, g/mol:	312.122728
ΔH_f, kcal/mol:	-8.2
Dipole, Da:	2.55
IP(EA), eV:	-9.61(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-8-(1-methylpiperidin-4-yl)purin-3-ium-2,6-dione;hydrochloride

Drug info:

PubChemData

Smile

CN1C2C(C(=O)N(C1=O)C)N(C(=N2)Cl)C3=CC=CC=C3

DOS

IR

Vibrations