Geometry & MOs

Info

ID:	441051
PubChem CID:	135232878
Reduced:	ClF3O4N5H29C31 (1)
Stoich.:	AB3C4D5E29F31 (1)
Weight, g/mol:	327.189495
ΔH_f, kcal/mol:	-243.59
Dipole, Da:	7.28
IP(EA), eV:	-9.64(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-1,1-dimethylpiperazin-1-ium

Drug info:

PubChemData

Smile

C1CC(CCC1NC(=O)[C@H](C2=CC=CC=C2Cl)N(C3=CC(=CC=C3)F)C(=O)[C@@H]4C[C@@H](C(N4C5=NC=CC(=C5)C#N)O)O)(F)F

DOS

IR

Vibrations