Geometry & MOs

Info

ID:	127824
PubChem CID:	51018346
Reduced:	IO5C20H31 (1)
Stoich.:	AB5C20D31 (1)
Weight, g/mol:	506.203774
ΔH_f, kcal/mol:	-212.84
Dipole, Da:	7.75
IP(EA), eV:	-9.74(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-pyrrolidin-1-yl-1-[(1S,2R,5S,6S)-6-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)-9-thiabicyclo[3.3.1]nonan-2-yl]pyridin-1-ium;dichloride

Drug info:

PubChemData

Smile

CC(C)/C(=C/[C@@H]1[C@H]2CC[C@]1(OC(=O)O2)C(=C)CCC(OC)OC)/CCI

DOS

IR

Vibrations