Geometry & MOs

Info

ID:

47438

PubChem CID:

10532674

Reduced:

N2O10H36C39 (1)

Stoich.:

A2B10C36D39 (1)

Weight, g/mol:

692.08506

ΔHf, kcal/mol:

-287.73

Dipole, Da:

4.03

IP(EA), eV:

 -8.47(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole;iodide

Drug info:

PubChemData

Smile

CO[C@@H](C1=CC=CC=C1)C(=O)OC2CC3=C4C=C(NC4=C(C=C3N(C2)C(=O)OCC5=CC=CC=C5)OC(=O)[C@H](C6=CC=CC=C6)OC)C(=O)OC

DOS

IR

Vibrations