Geometry & MOs

Info

ID:

325653

PubChem CID:

126684371

Reduced:

N4O8H68C77 (1)

Stoich.:

A4B8C68D77 (1)

Weight, g/mol:

691.21854

ΔHf, kcal/mol:

106.45

Dipole, Da:

8.94

IP(EA), eV:

 -7.56(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[2-[(1E,3E,5E,7E)-7-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoyl iodide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC4(C=C3)C5(C46C7(C68C=CC(=C8)N(C9=CC=C(C=C9)OC)C1=CC=C(C=C1)OC)C=CC(=C7)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)C=CC(=C5)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC

DOS

IR

Vibrations