Geometry & MOs

Info

ID:

191483

PubChem CID:

78151217

Reduced:

FON4C19H19 (1)

Stoich.:

ABC4D19E19 (1)

Weight, g/mol:

731.092206

ΔHf, kcal/mol:

-0.11

Dipole, Da:

3.31

IP(EA), eV:

 -9.04(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[3-ethyl-4-oxo-5-[2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

C1COCC(N1CC2=CC=CC=N2)C3=NC=C(N3)C4=CC(=CC=C4)F

DOS

IR

Vibrations