Geometry & MOs

Info

ID:	168715
PubChem CID:	75008040
Reduced:	SO5N7C24H34 (1)
Stoich.:	AB5C7D24E34 (1)
Weight, g/mol:	389.24269
ΔH_f, kcal/mol:	-95.12
Dipole, Da:	9.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.937780
Charge, e:	0

Chem-info

IUPAC name:

1,3-dipropyl-8-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CSCCC(C(=O)N(CC1C(C(C(O1)CCN2C=NC3=C(N=CN=C32)NCC4=CC=CC=C4)O)O)O)[NH3+]

DOS

IR

Vibrations