Geometry & MOs

Info

ID:	195249
PubChem CID:	78665016
Reduced:	ClN3O5C20H21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	366.205576
ΔH_f, kcal/mol:	-123.74
Dipole, Da:	6.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763450
Charge, e:	2

Chem-info

IUPAC name:

1-(2,6-dimethylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C(=O)C4=CC=CO4)Cl

DOS

IR

Vibrations