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

Systemtic Name: 3-[18-(2-carboxyethyl)-7,12,13-tris(ethenyl)-3,8,17-trimethyl-porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Openeye Name: ferrous 3-[18-(2-carboxyethyl)-3,8,17-trimethyl-7,12,13-trivinyl-porphyrin-21,23-diid-2-yl]propanoic acid CAS Name: 3-[18-(2-carboxyethyl)-7,12,13-tris(ethenyl)-3,8,17-trimethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(2+) IUPAC Name: 3-[18-(2-carboxyethyl)-7,12,13-tris(ethenyl)-3,8,17-trimethylporphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Traditional Name: ferrous 3-[18-(2-carboxyethyl)-3,8,17-trimethyl-7,12,13-trivinyl-porphine-21,23-diid-2-yl]propionic acid Formula: C35H32FeN4O4 MolecularWeight: 628.49798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1CCC(=O)O)[N-]2)C(=C5C)CCC(=O)O)[N-]4)C=C)C=C)C)C=C.[Fe+2]

Isomeric SMILES

CC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1CCC(=O)O)[N-]2)C(=C5C)CCC(=O)O)[N-]4)C=C)C=C)C)C=C.[Fe+2]

InChI

InChI=1S/C35H34N4O4.Fe/c1-7-21-18(4)26-15-30-22(8-2)23(9-3)31(39-30)16-28-20(6)25(11-13-35(42)43)33(38-28)17-32-24(10-12-34(40)41)19(5)27(37-32)14-29(21)36-26;/h7-9,14-17H,1-3,10-13H2,4-6H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-2