Geometry & MOs

Info

ID:	137654
PubChem CID:	52241073
Reduced:	SO2N6C16H22 (1)
Stoich.:	AB2C6D16E22 (1)
Weight, g/mol:	332.233802
ΔH_f, kcal/mol:	-19.62
Dipole, Da:	3.3
IP(EA), eV:	-9.33(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-acetamido-N-[[4-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]methyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC(C)(C)C)SC1=NN=NN1C2=CC=CC(=C2)NC(=O)C

DOS

IR

Vibrations