Geometry & MOs

Info

ID:	133341
PubChem CID:	51510759
Reduced:	ON4C21H35 (1)
Stoich.:	AB4C21D35 (1)
Weight, g/mol:	395.235497
ΔH_f, kcal/mol:	-27.57
Dipole, Da:	7.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.995410
Charge, e:	2

Chem-info

IUPAC name:

N-[[(2R,4S,5S)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

Drug info:

PubChemData

Smile

CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+](C)CC3=CC=CC=C3

DOS

IR

Vibrations