Geometry & MOs

Info

ID:

14156

PubChem CID:

405245

Reduced:

BrN4O4C40H54 (1)

Stoich.:

AB4C4D40E54 (1)

Weight, g/mol:

733.33284

ΔHf, kcal/mol:

-115.2

Dipole, Da:

14.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.783024

Charge, e:

 1

Chem-info

IUPAC name:

[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium;bromide

Drug info:

PubChemData

Smile

CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O.[Br-]

DOS

IR

Vibrations