Geometry & MOs

Info

ID:	194054
PubChem CID:	78473470
Reduced:	SN4O4C16H17 (1)
Stoich.:	AB4C4D16E17 (1)
Weight, g/mol:	345.217818
ΔH_f, kcal/mol:	-96.34
Dipole, Da:	4.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773082
Charge, e:	1

Chem-info

IUPAC name:

1-ethyl-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C3C(N=C2SCC(=O)[O-])N(C(=O)NC3=O)C

DOS

IR

Vibrations