Geometry & MOs

Info

ID:	138638
PubChem CID:	52399111
Reduced:	NO2C17H26 (1)
Stoich.:	AB2C17D26 (1)
Weight, g/mol:	450.08069
ΔH_f, kcal/mol:	-67.4
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.839164
Charge, e:	1

Chem-info

IUPAC name:

N-[3-(3-prop-2-enylimidazol-3-ium-1-yl)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonimidic acid

Drug info:

PubChemData

Smile

CC[C@@H](C)OC1=C(C=C(C=C1)C[N+]2=CCCC2)OCC

DOS

IR

Vibrations