Geometry & MOs

Info

ID:	37964
PubChem CID:	8025929
Reduced:	ClN2O2H13C17 (1)
Stoich.:	AB2C2D13E17 (1)
Weight, g/mol:	280.168797
ΔH_f, kcal/mol:	-34.7
Dipole, Da:	5.21
IP(EA), eV:	-9.29(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations