Geometry & MOs

Info

ID:	42635
PubChem CID:	8149797
Reduced:	OSN3C23H23 (1)
Stoich.:	ABC3D23E23 (1)
Weight, g/mol:	286.191937
ΔH_f, kcal/mol:	10.48
Dipole, Da:	1.79
IP(EA), eV:	-8.74(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5,5-dimethyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)cyclohex-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CNC4=CC(=CC(=C4)C)C)C

DOS

IR

Vibrations