Geometry & MOs

Info

ID:	185498
PubChem CID:	77306070
Reduced:	N2O4C17H18 (1)
Stoich.:	A2B4C17D18 (1)
Weight, g/mol:	459.225697
ΔH_f, kcal/mol:	-110.51
Dipole, Da:	7.93
IP(EA), eV:	-9.08(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-yl)-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C=CN=C2OC3CC(NC3)C(=O)O)C=C

DOS

IR

Vibrations