Geometry & MOs

Info

ID:	41458
PubChem CID:	8145918
Reduced:	FN3O4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	417.129317
ΔH_f, kcal/mol:	-37.98
Dipole, Da:	4.9
IP(EA), eV:	-7.55(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CN4C5=C(C=C(C=C5)F)C(=O)C4=O

DOS

IR

Vibrations