Geometry & MOs

Info

ID:	164721
PubChem CID:	74443920
Reduced:	ClNO7C22H26 (1)
Stoich.:	ABC7D22E26 (1)
Weight, g/mol:	363.263425
ΔH_f, kcal/mol:	-283.62
Dipole, Da:	5.59
IP(EA), eV:	-8.97(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C(=O)OCCOC2=CC=C(C=C2)Cl

DOS

IR

Vibrations