Geometry & MOs

Info

ID:	162278
PubChem CID:	57394168
Reduced:	S2N3O3C12H13 (1)
Stoich.:	A2B3C3D12E13 (1)
Weight, g/mol:	517.288875
ΔH_f, kcal/mol:	-69.0
Dipole, Da:	4.35
IP(EA), eV:	-9.66(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(3R)-1-[3-(1-benzothiophen-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=C(C=C1)CSC2=NC(=O)C=C(N2)N

DOS

IR

Vibrations