Molecule ID: 139291701

IUPAC Name: magnesium;3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropanoyl)-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoic acid

Description: The molecule is a magnesium porphyrin, a methyl ester and a dicarboxylic acid monoester. It derives from a magnesium protoporphyrin 13-monomethyl ester. It is a conjugate acid of a magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester(1-).

SMILES: C=CC1=C2C=C3N=C(/C=C4\N=C(/C=c5\[n-]/c(c(C=C)c5C)=C\C(=C1C)[NH2+]2)C(C)=C4CCC(=O)O)C(C(=O)CC(=O)OC)=C3C.[Mg+2]

SELFIES: [C][=C][C][=C][C][=C][N][=C][Branch2][Branch1][Ring1][/C][=C][\N][=C][Branch2][Ring1][=N][/C][=C][\N-1][/C][Branch1][#Branch2][C][Branch1][Ring1][C][=C][=C][Ring1][#Branch1][C][=C][\C][=Branch1][=Branch1][=C][Ring2][Ring1][=Branch1][C][NH2+1][Ring2][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][=Branch1][C].[Mg+2]

InChI: InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/b24-12-,25-12?,26-13?,27-14?,28-13-,29-14-,30-15-,31-15?;

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: nan