Geometry & MOs

Info

ID:	140736
PubChem CID:	52749031
Reduced:	SO2N3C22H33 (1)
Stoich.:	AB2C3D22E33 (1)
Weight, g/mol:	404.237174
ΔH_f, kcal/mol:	-75.23
Dipole, Da:	2.14
IP(EA), eV:	-8.87(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3R,6R)-N-butyl-6-methyl-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

CCCCNC(=O)[C@H]1CC[C@@H](N(C1)CC(=O)NC2=CC=CC=C2SCC=C)C

DOS

IR

Vibrations