Geometry & MOs

Info

ID:

379043

PubChem CID:

134352155

Reduced:

ClSO3N5C37H49 (1)

Stoich.:

ABC3D5E37F49 (1)

Weight, g/mol:

798.40376

ΔHf, kcal/mol:

-55.67

Dipole, Da:

5.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.177335

Charge, e:

 1

Chem-info

IUPAC name:

6-[(2E)-2-[(2E)-2-[5-[(E)-2-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-4-chloro-1-methyl-2,6-dihydropyridin-3-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid

Drug info:

PubChemData

Smile

CCCCC[N+]1=CC=CC2=C1N=C(C2(C)C)/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CN(C5=N4)CCCCS(=O)(=O)O)(C)C)/CN(C3)C)Cl

DOS

IR

Vibrations