Geometry & MOs

Info

ID:	64164
PubChem CID:	29197130
Reduced:	ClSO2N3C19H22 (1)
Stoich.:	ABC2D3E19F22 (1)
Weight, g/mol:	462.185138
ΔH_f, kcal/mol:	-27.59
Dipole, Da:	2.86
IP(EA), eV:	-8.51(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,4-dimethylanilino)-1-(3-nitrophenyl)-3-sulfanylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N(C)C

DOS

IR

Vibrations