Geometry & MOs

Info

ID:	41028
PubChem CID:	8145140
Reduced:	SN3O3C18H23 (1)
Stoich.:	AB3C3D18E23 (1)
Weight, g/mol:	408.159317
ΔH_f, kcal/mol:	-73.48
Dipole, Da:	6.52
IP(EA), eV:	-8.67(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=S)OC(=N2)C3=CC=CC=C3C

DOS

IR

Vibrations