Geometry & MOs

Info

ID:	2196
PubChem CID:	6202
Reduced:	OSCl2N4C12H18 (1)
Stoich.:	ABC2D4E12F18 (1)
Weight, g/mol:	336.057838
ΔH_f, kcal/mol:	-41.19
Dipole, Da:	8.85
IP(EA), eV:	-8.17(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]

DOS

IR

Vibrations