Geometry & MOs

Info

ID:	166805
PubChem CID:	74735820
Reduced:	O3N5C27H40 (1)
Stoich.:	A3B5C27D40 (1)
Weight, g/mol:	403.142191
ΔH_f, kcal/mol:	-53.77
Dipole, Da:	4.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.882586
Charge, e:	2

Chem-info

IUPAC name:

N-[[5-(thiomorpholin-4-ium-4-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC(=C(C=C2)OC)OC)C3C[NH+]4CCC3CC4CNC(=O)NC5CCCCC5

DOS

IR

Vibrations