Geometry & MOs

Info

ID:	134438
PubChem CID:	51696054
Reduced:	FOSN4C20H22 (1)
Stoich.:	ABCD4E20F22 (1)
Weight, g/mol:	350.269519
ΔH_f, kcal/mol:	-10.55
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.842804
Charge, e:	1

Chem-info

IUPAC name:

(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC=C(C=C5)F)[S-]

DOS

IR

Vibrations