6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; iron(3+); tetraethylazanium

Systemtic Name: 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; iron(3+); tetraethylazanium Openeye Name: ferric; 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; tetraethylammonium CAS Name: 6-cyano-3,4-bis[oxo(sulfonato)methyl]benzene-1,2-disulfonate; iron(3+); tetraethylammonium IUPAC Name: 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; iron(3+); tetraethylazanium Traditional Name: ferric; 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; tetraethylammonium Formula: C17H21FeN2O14S4 MolecularWeight: 661.45864

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CC)CC.C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.[Fe+3]

Isomeric SMILES

CC[N+](CC)(CC)CC.C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.[Fe+3]

InChI

InChI=1S/C9H5NO14S4.C8H20N.Fe/c10-2-3-1-4(8(11)27(19,20)21)5(9(12)28(22,23)24)7(26(16,17)18)6(3)25(13,14)15;1-5-9(6-2,7-3)8-4;/h1H,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24);5-8H2,1-4H3;/q;+1;+3/p-4