Geometry & MOs

Info

ID:	4126
PubChem CID:	10803
Reduced:	ON4C14H19 (1)
Stoich.:	AB4C14D19 (1)
Weight, g/mol:	259.155886
ΔH_f, kcal/mol:	3.05
Dipole, Da:	2.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.974718
Charge, e:	1

Chem-info

IUPAC name:

2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol

Drug info:

PubChemData

Smile

CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO

DOS

IR

Vibrations