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

Systemtic Name: 3-[18-(2-carboxyethyl)-13-ethenyl-3,7,12,17-tetramethyl-8-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Openeye Name: ferrous 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-(1-sulfanylvinyl)-13-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid CAS Name: 3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-mercaptoethenyl)-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(2+) IUPAC Name: 3-[18-(2-carboxyethyl)-13-ethenyl-3,7,12,17-tetramethyl-8-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+) Traditional Name: ferrous 3-[18-(2-carboxyethyl)-8-(1-mercaptovinyl)-3,7,12,17-tetramethyl-13-vinyl-porphine-21,23-diid-2-yl]propionic acid Formula: C34H32FeN4O4S MolecularWeight: 648.55228

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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.[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.[Fe+2]

InChI

InChI=1S/C34H34N4O4S.Fe/c1-7-21-16(2)26-14-31-34(20(6)43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h7,12-15H,1,6,8-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2