Molecule ID: 92136197

IUPAC Name: [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;tetrachloroiron(1-)

Description: The molecule is an iminium salt composed of 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium and tetrachloroferrate ions ia 1:1 ratio. Depending on the mode of manufacture, pyronin B also exists in the form of a chloride salt. It has a role as a histological dye. It is an iminium salt and an iron coordination entity. It contains a tetrachloroferrate(1-) and a pyronin B(1+).

SMILES: CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+3]

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring1][#C][=C][Ring2][Ring1][Ring1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Fe+3]

InChI: InChI=1S/C21H27N2O.4ClH.Fe/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;;;;;/h9-15H,5-8H2,1-4H3;4*1H;/q+1;;;;;+3/p-4

Molecular Properties:
- Polar Surface Area: 15.5 Ų
- LogP: nan