Geometry & MOs

Info

ID:	42583
PubChem CID:	8149737
Reduced:	SN3O3C23H23 (1)
Stoich.:	AB3C3D23E23 (1)
Weight, g/mol:	338.177647
ΔH_f, kcal/mol:	-43.99
Dipole, Da:	3.34
IP(EA), eV:	-8.31(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CNC4=CC(=C(C=C4)OC)OC)C

DOS

IR

Vibrations