Geometry & MOs

Info

ID:	228528
PubChem CID:	87565219
Reduced:	Cl2N3C4H7 (2)
Stoich.:	A2B3C4D7 (2)
Weight, g/mol:	614.181563
ΔH_f, kcal/mol:	38.98
Dipole, Da:	1.23
IP(EA), eV:	-9.97(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propylsulfanyl]phenyl]-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(C(Cl)Cl)(C(=N)N)N=NC(C)(C(Cl)Cl)C(=N)N

DOS

IR

Vibrations