Geometry & MOs

Info

ID:	41487
PubChem CID:	8145958
Reduced:	N3O4C21H27 (1)
Stoich.:	A3B4C21D27 (1)
Weight, g/mol:	411.172896
ΔH_f, kcal/mol:	-135.66
Dipole, Da:	2.82
IP(EA), eV:	-8.52(0.08)
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-phenyl-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations