Geometry & MOs

Info

ID:

219852

PubChem CID:

85164963

Reduced:

BrN2O3H31C35 (1)

Stoich.:

AB2C3D31E35 (1)

Weight, g/mol:

607.02827

ΔHf, kcal/mol:

-12.7

Dipole, Da:

4.85

IP(EA), eV:

 -8.77(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;iodide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2Br)CC(C=O)NC3(C4=CC=CC=C4C5=CC=CC=C53)C6=CC=CC=C6

DOS

IR

Vibrations