Geometry & MOs

Info

ID:	410801
PubChem CID:	135083602
Reduced:	ON2C13H16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	217.134088
ΔH_f, kcal/mol:	3.32
Dipole, Da:	7.27
IP(EA), eV:	-8.47(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(1Z)-5,5-dimethyl-1-[(4-methylphenyl)methylidene]pyrazolidin-1-ium-3-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C=[N+]\2/C(CC(=N2)[O-])(C)C

DOS

IR

Vibrations