Geometry & MOs

Info

ID:	1343
PubChem CID:	4203
Reduced:	SO4N5C9H16 (1)
Stoich.:	AB4C5D9E16 (1)
Weight, g/mol:	290.0923
ΔH_f, kcal/mol:	-121.47
Dipole, Da:	6.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762643
Charge, e:	1

Chem-info

IUPAC name:

(2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=NC(=[N+](C(=C2)N)OS(=O)(=O)O)N

DOS

IR

Vibrations