Geometry & MOs

Info

ID:	193433
PubChem CID:	78394780
Reduced:	BrS2N3O4H9C17 (1)
Stoich.:	AB2C3D4E9F17 (1)
Weight, g/mol:	383.154172
ΔH_f, kcal/mol:	78.38
Dipole, Da:	5.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.170044
Charge, e:	1

Chem-info

IUPAC name:

5-[(6-ethoxy-2-piperidin-1-ylquinolin-1-ium-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)C=C2C(=O)N(C(=S)S2)N=CC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

DOS

IR

Vibrations