Geometry & MOs

Info

ID:	166551
PubChem CID:	74707805
Reduced:	O5C19H26 (1)
Stoich.:	A5B19C26 (1)
Weight, g/mol:	432.23995
ΔH_f, kcal/mol:	-197.55
Dipole, Da:	12.27
IP(EA), eV:	-8.64(-2.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2C(=O)[O-])CCC(=O)C3(C)CCC(=O)[O-]

DOS

IR

Vibrations