Geometry & MOs

Info

ID:

53476

PubChem CID:

14716246

Reduced:

ClN3O4C38H48 (1)

Stoich.:

AB3C4D38E48 (1)

Weight, g/mol:

568.14905

ΔHf, kcal/mol:

-151.91

Dipole, Da:

7.5

IP(EA), eV:

 -8.53(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzoxazol-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC(C(=O)NC1=CC(=C(C=C1Cl)NC(=O)C2=CC=C(C=C2)C(C)(C)C)O)OC3=CC=C(C=C3)C#N

DOS

IR

Vibrations