Geometry & MOs

Info

ID:	449068
PubChem CID:	135295729
Reduced:	SN3H18C20 (1)
Stoich.:	AB3C18D20 (1)
Weight, g/mol:	618.088557
ΔH_f, kcal/mol:	100.77
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.894624
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[3-(3-hexadeca-1,3,5,7,9,11,13,15-octaynyl-2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylphenyl]-3-methylpyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC[N+]1=C(SC2=CC=CC=C21)/C(=C\3/CC4=CC=CC=C4N3C)/C#N

DOS

IR

Vibrations