Geometry & MOs

Info

ID:	140337
PubChem CID:	52684387
Reduced:	ClN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	412.223631
ΔH_f, kcal/mol:	-61.55
Dipole, Da:	3.24
IP(EA), eV:	-8.67(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]phenyl]methyl]-2-(4-nitrophenoxy)acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1[C@@H]2CCCN2CC(=O)NC3=C(C=C(C(=C3)C)Cl)OC

DOS

IR

Vibrations