3-[7,12-diethyl-3,8,13,17-tetramethyl-18-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]porphyrin-22,24-diid-2-yl]propanoic acid; iron(2+)

Systemtic Name: 3-[7,12-diethyl-3,8,13,17-tetramethyl-18-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]porphyrin-22,24-diid-2-yl]propanoic acid; iron(2+) Openeye Name: ferrous 3-[7,12-diethyl-18-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-3,8,13,17-tetramethyl-porphyrin-22,24-diid-2-yl]propanoic acid CAS Name: 3-[7,12-diethyl-18-[(E)-3-hydroxy-3-oxoprop-1-enyl]-3,8,13,17-tetramethyl-2-porphyrin-22,24-diidyl]propanoic acid; iron(2+) IUPAC Name: 3-[7,12-diethyl-18-[(E)-3-hydroxy-3-oxoprop-1-enyl]-3,8,13,17-tetramethylporphyrin-22,24-diid-2-yl]propanoic acid; iron(2+) Traditional Name: ferrous 3-[7,12-diethyl-18-[(E)-3-hydroxy-3-keto-prop-1-enyl]-3,8,13,17-tetramethyl-porphine-22,24-diid-2-yl]propionic acid Formula: C34H34FeN4O4 MolecularWeight: 618.50316

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1C)[N-]2)C(=C5C)CC)[N-]4)C)C=CC(=O)O)CCC(=O)O)C.[Fe+2]

Isomeric SMILES

CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1C)[N-]2)C(=C5C)CC)[N-]4)C)/C=C/C(=O)O)CCC(=O)O)C.[Fe+2]

InChI

InChI=1S/C34H36N4O4.Fe/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;/h9,11,13-16H,7-8,10,12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b11-9+,25-13?,26-13?,27-14?,28-15?,29-14?,30-15?,31-16?,32-16?;