3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid; nickel(2+)

Systemtic Name: 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid; nickel(2+) Openeye Name: nickelous 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid CAS Name: 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-2-porphyrin-21,24-diidyl]propanoic acid; nickel(2+) IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid; nickel(2+) Traditional Name: nickelous 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphine-21,24-diid-2-yl]propionic acid Formula: C34H36N4NiO4 MolecularWeight: 623.36744

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C)C.[Ni+2]

Isomeric SMILES

CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C)C.[Ni+2]

InChI

InChI=1S/C34H38N4O4.Ni/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;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2