Geometry & MOs

Info

ID:

394161

PubChem CID:

135022438

Reduced:

S2O5C27H28 (1)

Stoich.:

A2B5C27D28 (1)

Weight, g/mol:

872.07022

ΔHf, kcal/mol:

-145.75

Dipole, Da:

4.53

IP(EA), eV:

 -8.53(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(4Z)-3-anilino-4-[(3-hexyl-6-iodo-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-hexyl-6-iodo-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-one

Drug info:

PubChemData

Smile

CC1(CCC2=C(O1)C=CC(=C2OC(=O)/C(=C\C=C\C3=CC=CC=C3)/C(=O)OC)C4SCCS4)C

DOS

IR

Vibrations