Geometry & MOs

Info

ID:	44934
PubChem CID:	10506632
Reduced:	BrIN2O2C21H22 (1)
Stoich.:	ABC2D2E21F22 (1)
Weight, g/mol:	541.11476
ΔH_f, kcal/mol:	-24.28
Dipole, Da:	10.78
IP(EA), eV:	-6.82(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenylpyridin-1-ium-3-carboxylate;iodide

Drug info:

PubChemData

Smile

C[N+]1=CC2=C3C(=C1)C=CC4=C[N+](=CC(=C43)C=C2)CCCCCC(=O)O.[Br-].[I-]

DOS

IR

Vibrations