Geometry & MOs

Info

ID:	193787
PubChem CID:	78436825
Reduced:	Cl2O3N6C21H28 (1)
Stoich.:	A2B3C6D21E28 (1)
Weight, g/mol:	460.235352
ΔH_f, kcal/mol:	-53.25
Dipole, Da:	12.26
IP(EA), eV:	-6.62(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-pentyl-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC3=CC(=C(C=C3)Cl)Cl)NCCC[NH+]4CCOCC4

DOS

IR

Vibrations