3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+); oxidanylideneoxidanium

Systemtic Name: 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+); oxidanylideneoxidanium Openeye Name: ferrous; 3-[18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-13-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid; oxooxonium CAS Name: 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(2+); oxooxonium IUPAC Name: 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid; iron(2+); oxooxidanium Traditional Name: ferrous; 3-[18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-13-vinyl-porphine-21,23-diid-2-yl]propionic acid; ketooxonium Formula: C34H35FeN4O6+ MolecularWeight: 651.5099

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=CC1=N2)[N-]5)C)C=C)C)CCC(=O)O)CCC(=O)O)C)C.[OH+]=O.[Fe+2]

Isomeric SMILES

CCC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=CC1=N2)[N-]5)C)C=C)C)CCC(=O)O)CCC(=O)O)C)C.[OH+]=O.[Fe+2]

InChI

InChI=1S/C34H36N4O4.Fe.O2/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;1-2/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;+2;/p-1