Geometry & MOs

Info

ID:	173585
PubChem CID:	75657868
Reduced:	O2N4C21H27 (1)
Stoich.:	A2B4C21D27 (1)
Weight, g/mol:	421.227337
ΔH_f, kcal/mol:	-23.38
Dipole, Da:	6.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906176
Charge, e:	1

Chem-info

IUPAC name:

2-[2-[1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-1-ium-2-yl]ethyl]pyridine

Drug info:

PubChemData

Smile

CCN1C=CN=C1C2CC3CN(C(=O)C34[NH+]2CCC4)C5=CC(=CC=C5)OC

DOS

IR

Vibrations