Geometry & MOs

Info

ID:	44518
PubChem CID:	10503871
Reduced:	FS2N3O3C21H28 (1)
Stoich.:	AB2C3D3E21F28 (1)
Weight, g/mol:	453.243457
ΔH_f, kcal/mol:	-152.72
Dipole, Da:	8.35
IP(EA), eV:	-8.67(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(2,4-dimethylphenyl)-1-[(3R,4R)-4-[(E)-2-(2,4-dimethylphenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-1-ium-3-yl]prop-2-en-1-one;chloride

Drug info:

PubChemData

Smile

C1CCC(CC1)OC(=S)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)N4CCSCC4)F

DOS

IR

Vibrations