Geometry & MOs

Info

ID:	170369
PubChem CID:	75221947
Reduced:	N3O6C23H23 (1)
Stoich.:	A3B6C23D23 (1)
Weight, g/mol:	468.26108
ΔH_f, kcal/mol:	-176.06
Dipole, Da:	5.68
IP(EA), eV:	-9.06(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC(=O)NC(=CC1=CC=CC=C1)C(=O)OCC(=O)N2CC(OC3=CC=CC=C32)C(=O)NC

DOS

IR

Vibrations