Geometry & MOs

Info

ID:	42126
PubChem CID:	8149217
Reduced:	SO2N3C17H23 (1)
Stoich.:	AB2C3D17E23 (1)
Weight, g/mol:	312.150764
ΔH_f, kcal/mol:	-72.79
Dipole, Da:	1.79
IP(EA), eV:	-8.65(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(3R,4S)-4-(4-benzylpiperazine-1,4-diium-1-yl)-1,1-dioxothiolan-3-ol

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N4CCOCC4

DOS

IR

Vibrations