Geometry & MOs

Info

ID:	168251
PubChem CID:	74940517
Reduced:	ClN2O6H7C16 (1)
Stoich.:	AB2C6D7E16 (1)
Weight, g/mol:	316.238888
ΔH_f, kcal/mol:	-18.06
Dipole, Da:	10.07
IP(EA), eV:	-10.02(-5.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(4-methylpiperazin-1-yl)-[4-[(3-methylpiperidin-1-ium-1-yl)methyl]phenyl]methanone

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(=O)[O-])C2=CC=C(O2)C=C3C(=O)NC(=O)N=C3[O-])Cl

DOS

IR

Vibrations