Geometry & MOs

Info

ID:	42580
PubChem CID:	8149733
Reduced:	SN3O3C21H27 (1)
Stoich.:	AB3C3D21E27 (1)
Weight, g/mol:	338.177647
ΔH_f, kcal/mol:	-86.29
Dipole, Da:	1.29
IP(EA), eV:	-8.45(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(3S)-N-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)-1-azoniabicyclo[2.2.2]octan-3-amine

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CNC3=CC(=C(C=C3)OC)OC)C

DOS

IR

Vibrations