Geometry & MOs

Info

ID:	195960
PubChem CID:	78754088
Reduced:	SN3O3C16H24 (1)
Stoich.:	AB3C3D16E24 (1)
Weight, g/mol:	423.206602
ΔH_f, kcal/mol:	-57.47
Dipole, Da:	10.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753256
Charge, e:	1

Chem-info

IUPAC name:

N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-[4-(2-phenylethenylsulfonyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(C)C#N

DOS

IR

Vibrations