Geometry & MOs

Info

ID:	141987
PubChem CID:	52962561
Reduced:	O2N5C12H18 (1)
Stoich.:	A2B5C12D18 (1)
Weight, g/mol:	445.235199
ΔH_f, kcal/mol:	-33.79
Dipole, Da:	6.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.852634
Charge, e:	1

Chem-info

IUPAC name:

3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-ium-1-ylidene]-7-(naphthalen-1-ylmethyl)-9H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC[N+](=C1NC2=C(N1C=C)C(=O)NC(=O)N2C)CC

DOS

IR

Vibrations