3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-(1-sulfanylethenyl)-13-(1-sulfanylethyl)porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+)

Systemtic Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-(1-sulfanylethenyl)-13-(1-sulfanylethyl)porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Openeye Name: ferrous 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-(1-sulfanylethyl)-8-(1-sulfanylvinyl)porphyrin-21,23-diid-2-yl]propanoic acid CAS Name: 3-[18-(2-carboxyethyl)-8-(1-mercaptoethenyl)-13-(1-mercaptoethyl)-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(2+) IUPAC Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-(1-sulfanylethenyl)-13-(1-sulfanylethyl)porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Traditional Name: ferrous 3-[18-(2-carboxyethyl)-13-(1-mercaptoethyl)-8-(1-mercaptovinyl)-3,7,12,17-tetramethyl-porphine-21,23-diid-2-yl]propionic acid Formula: C34H34FeN4O4S2 MolecularWeight: 682.63316

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(=C)S)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C(C)S.[Fe+2]

Isomeric SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(=C)S)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C(C)S.[Fe+2]

InChI

InChI=1S/C34H36N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,20H,5,7-10H2,1-4,6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2