1,7-dioxa-4-azacyclotridecane-2,6-dione; iron(3+); 2-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate; tetraphenylphosphanium

Systemtic Name: 1,7-dioxa-4-azacyclotridecane-2,6-dione; iron(3+); 2-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate; tetraphenylphosphanium Openeye Name: ferric; 1,7-dioxa-4-azacyclotridecane-2,6-dione; 2-[(2-oxido-2-oxo-ethyl)amino]acetate; tetraphenylphosphonium CAS Name: 1,7-dioxa-4-azacyclotridecane-2,6-dione; iron(3+); 2-[(2-oxido-2-oxoethyl)amino]acetate; tetraphenylphosphonium IUPAC Name: 1,7-dioxa-4-azacyclotridecane-2,6-dione; iron(3+); 2-[(2-oxido-2-oxoethyl)amino]acetate; tetraphenylphosphanium Traditional Name: ferric; 1,7-dioxa-4-azacyclotridecane-2,6-quinone; 2-[(2-keto-2-oxido-ethyl)amino]acetate; tetraphenylphosphonium Formula: C52H64FeN4O16P MolecularWeight: 1087.900521

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCOC(=O)CNCC(=O)OCC1.C1CCCOC(=O)CNCC(=O)OCC1.C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C(C(=O)[O-])NCC(=O)[O-].C(C(=O)[O-])NCC(=O)[O-].[Fe+3]

Isomeric SMILES

C1CCCOC(=O)CNCC(=O)OCC1.C1CCCOC(=O)CNCC(=O)OCC1.C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C(C(=O)[O-])NCC(=O)[O-].C(C(=O)[O-])NCC(=O)[O-].[Fe+3]

InChI

InChI=1S/C24H20P.2C10H17NO4.2C4H7NO4.Fe/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*12-9-7-11-8-10(13)15-6-4-2-1-3-5-14-9;2*6-3(7)1-5-2-4(8)9;/h1-20H;2*11H,1-8H2;2*5H,1-2H2,(H,6,7)(H,8,9);/q+1;;;;;+3/p-4