Molecule ID: 4973

IUPAC Name: 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

Description: The molecule is a metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron. It is the most abundant of the heme compounds. It is a heme and a metalloprotoporphyrin.

SMILES: C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2]

SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Ring2][=C][=C][C][=N][C][=Branch2][Ring1][Branch2][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N-1][Ring1][S][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C].[Fe+2]

InChI: InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: nan