Geometry & MOs

Info

ID:

394323

PubChem CID:

135022767

Reduced:

N2S2O3C34H42 (1)

Stoich.:

A2B2C3D34E42 (1)

Weight, g/mol:

576.21165

ΔHf, kcal/mol:

-58.03

Dipole, Da:

6.43

IP(EA), eV:

 -8.06(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-4-[(3-hexyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-(3-hexyl-1'-oxidospiro[1,3-benzothiazole-2,3'-oxiran-1-ium]-2'-yl)-3-oxocyclobuten-1-olate

Drug info:

PubChemData

Smile

CCCCCCN\1C2=CC=CC=C2S/C1=C\C3C(=O)C(=O)C3(/C=C\4/N(C5=CC=CC=C5S4)CCCCCC)OCC

DOS

IR

Vibrations