Geometry & MOs

Info

ID:

125641

PubChem CID:

50930840

Reduced:

MgO5N6C61H84 (1)

Stoich.:

AB5C6D61E84 (1)

Weight, g/mol:

948.232376

ΔHf, kcal/mol:

-193.52

Dipole, Da:

7.13

IP(EA), eV:

 -6.78(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

potassium;(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

Drug info:

PubChemData

Smile

CCC\1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=N2)/C1=C/NCC=C)N5)C=C)C)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)CC(=O)OC)C(=O)NCC=C)C.[Mg+2]

DOS

IR

Vibrations