Geometry & MOs

Info

ID:

80995

PubChem CID:

49854235

Reduced:

O3N4H20C24 (1)

Stoich.:

A3B4C20D24 (1)

Weight, g/mol:

721.305981

ΔHf, kcal/mol:

-29.95

Dipole, Da:

5.6

IP(EA), eV:

 -9.29(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-thiophen-2-ylindol-1-ium-1-yl]hexanoate

Drug info:

PubChemData

Smile

C1C(N(C2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C4=NC5=C(C=CC=C5N4)C(=O)N

DOS

IR

Vibrations