Geometry & MOs

Info

ID:	41460
PubChem CID:	8145921
Reduced:	O2S2N5C19H21 (1)
Stoich.:	A2B2C5D19E21 (1)
Weight, g/mol:	414.183795
ΔH_f, kcal/mol:	64.9
Dipole, Da:	6.66
IP(EA), eV:	-8.41(-1.54)
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]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CN4C(=S)N=C(N4)C5=CC=CS5

DOS

IR

Vibrations