Geometry & MOs

Info

ID:	40977
PubChem CID:	8145052
Reduced:	SO3N4C16H20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	362.190223
ΔH_f, kcal/mol:	-53.38
Dipole, Da:	6.46
IP(EA), eV:	-8.82(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations