Geometry & MOs

Info

ID:	169663
PubChem CID:	75133740
Reduced:	O3N4C17H23 (1)
Stoich.:	A3B4C17D23 (1)
Weight, g/mol:	348.203565
ΔH_f, kcal/mol:	-100.97
Dipole, Da:	3.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.992621
Charge, e:	1

Chem-info

IUPAC name:

7-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCC1CCCN(C1)C(=O)C2=CC3C(=[N+](C(=O)N(C3=O)C)C)N=C2

DOS

IR

Vibrations