Geometry & MOs

Info

ID:	41557
PubChem CID:	8146285
Reduced:	O2S2N4C17H24 (1)
Stoich.:	A2B2C4D17E24 (1)
Weight, g/mol:	381.141893
ΔH_f, kcal/mol:	-30.67
Dipole, Da:	4.17
IP(EA), eV:	-8.27(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3R)-1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)CN2CCC[C@@H](C2)C(=O)OCC)C3=CC=CS3

DOS

IR

Vibrations