Geometry & MOs

Info

ID:

162889

PubChem CID:

57578282

Reduced:

ClN2O4C42H56 (1)

Stoich.:

AB2C4D42E56 (1)

Weight, g/mol:

511.311324

ΔHf, kcal/mol:

-135.63

Dipole, Da:

3.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.465893

Charge, e:

 1

Chem-info

IUPAC name:

1,1,3-trimethyl-2-[7-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)hepta-1,3,5-trienyl]benzo[e]indol-3-ium

Drug info:

PubChemData

Smile

CCCCN\1C2=C(C=C(C(=C2)CO)OC)C(/C1=C/C=C/3\CCCC(=C3Cl)/C=C/C4=[N+](C5=CC(=C(C=C5C4(C)C)OC)OC)CCCC)(C)C

DOS

IR

Vibrations