Geometry & MOs

Info

ID:	162299
PubChem CID:	57394233
Reduced:	N2O3C30H41 (1)
Stoich.:	A2B3C30D41 (1)
Weight, g/mol:	483.268139
ΔH_f, kcal/mol:	-73.69
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754197
Charge, e:	1

Chem-info

IUPAC name:

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCC[N+]23CCC(CC2)[C@H](C3)OC(=O)[C@](C)(C4=CC=CC=C4)N5CCCCC5

DOS

IR

Vibrations