Geometry & MOs

Info

ID:	4125
PubChem CID:	10802
Reduced:	OBr2N4C14H20 (1)
Stoich.:	AB2C4D14E20 (1)
Weight, g/mol:	419.99834
ΔH_f, kcal/mol:	-36.44
Dipole, Da:	3.97
IP(EA), eV:	-8.04(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations