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

Systemtic Name: 3-[18-(2-carboxyethyl)-8-ethenyl-7,12,13-triethyl-3,17-dimethyl-porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Openeye Name: ferrous 3-[18-(2-carboxyethyl)-7,12,13-triethyl-3,17-dimethyl-8-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid CAS Name: 3-[18-(2-carboxyethyl)-8-ethenyl-7,12,13-triethyl-3,17-dimethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(2+) IUPAC Name: 3-[18-(2-carboxyethyl)-8-ethenyl-7,12,13-triethyl-3,17-dimethylporphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Traditional Name: ferrous 3-[18-(2-carboxyethyl)-7,12,13-triethyl-3,17-dimethyl-8-vinyl-porphine-21,23-diid-2-yl]propionic acid Formula: C36H38FeN4O4 MolecularWeight: 646.55632

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1CC)[N-]2)C(=C5CC)C=C)[N-]4)C)CCC(=O)O)CCC(=O)O)C.[Fe+2]

Isomeric SMILES

CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1CC)[N-]2)C(=C5CC)C=C)[N-]4)C)CCC(=O)O)CCC(=O)O)C.[Fe+2]

InChI

InChI=1S/C36H40N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h9,15-18H,3,7-8,10-14H2,1-2,4-6H3,(H4,37,38,39,40,41,42,43,44);/q;+2/p-2