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

Systemtic Name: 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethyl-7,17-bis(hydroxymethyl)-3,12-dimethyl-porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Openeye Name: ferrous 3-[18-(2-carboxyethyl)-13-ethyl-7,17-bis(hydroxymethyl)-3,12-dimethyl-8-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid CAS Name: 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethyl-7,17-bis(hydroxymethyl)-3,12-dimethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(2+) IUPAC Name: 3-[18-(2-carboxyethyl)-8-ethenyl-13-ethyl-7,17-bis(hydroxymethyl)-3,12-dimethylporphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Traditional Name: ferrous 3-[18-(2-carboxyethyl)-13-ethyl-3,12-dimethyl-7,17-dimethylol-8-vinyl-porphine-21,23-diid-2-yl]propionic acid Formula: C34H34FeN4O6 MolecularWeight: 650.50196

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CO)CCC(=O)O)CCC(=O)O)C)C(=C3C=C)CO)C.[Fe+2]

Isomeric SMILES

CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CO)CCC(=O)O)CCC(=O)O)C)C(=C3C=C)CO)C.[Fe+2]

InChI

InChI=1S/C34H36N4O6.Fe/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25;/h6,11-14,39-40H,2,5,7-10,15-16H2,1,3-4H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2