Geometry & MOs

Info

ID:

219179

PubChem CID:

85091261

Reduced:

O7H40C43 (1)

Stoich.:

A7B40C43 (1)

Weight, g/mol:

670.20687

ΔHf, kcal/mol:

-165.99

Dipole, Da:

8.71

IP(EA), eV:

 -9.28(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-[[4-ethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-methylpyrrol-1-ium-2-yl]methyl]-4,5,6,7-tetrahydroisoindol-2-ium;dibromide

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=C(C=C1)CCC2=CC(=CC=C2)CCC3C(C(=O)O3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)OC

DOS

IR

Vibrations