Geometry & MOs

Info

ID:	41536
PubChem CID:	8146173
Reduced:	SO3N5C18H19 (1)
Stoich.:	AB3C5D18E19 (1)
Weight, g/mol:	407.157543
ΔH_f, kcal/mol:	-16.72
Dipole, Da:	4.77
IP(EA), eV:	-9.42(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[[5-(2,4-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C4=CC=CC=C4N=N3

DOS

IR

Vibrations