Geometry & MOs

Info

ID:	192177
PubChem CID:	78236466
Reduced:	O2N3C12H15 (1)
Stoich.:	A2B3C12D15 (1)
Weight, g/mol:	419.141596
ΔH_f, kcal/mol:	-68.28
Dipole, Da:	3.53
IP(EA), eV:	-9.57(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

8-[(3-benzylpyridin-1-ium-1-yl)methyl]-2,4-dimethyl-9aH-purino[8,7-b][1,3]thiazol-4-ium-1,3-dione

Drug info:

PubChemData

Smile

CC1C(C(=O)NC(=O)N1)NCC2=CC=CC=C2

DOS

IR

Vibrations