iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid

C36H36FeN4O8 — CID 169493499

About iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid

iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid (PubChem CID 169493499) has the molecular formula C36H36FeN4O8 and a molecular weight of 708.55 g/mol. Its IUPAC name is iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid.

Molecular Properties

• Compound Name: iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
• PubChem CID: 169493499
• Molecular Formula: C36H36FeN4O8
• Molecular Weight: 708.55 g/mol
• Exact Mass: 708.19
• IUPAC Name: iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
• SMILES: Cc1c2[n-]c(c1CCC(=O)O)/C=c1\[n-]/c(c(CCC(=O)O)c1C)=C\c1[n-]c(c(CCC(=O)O)c1C)/C=c1\[n-]/c(c(CCC(=O)O)c1C)=C\2.[Fe+4]
• InChI: InChI=1S/C36H36N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
• InChIKey: UMZOSWUPJIAOPZ-MXOXSBADSA-N
• XLogP: 0.44
• TPSA: 205.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.55
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?

The IUPAC name of iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid (CID 169493499) is iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid.

What is the SMILES notation for iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?

The canonical SMILES for iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid is Cc1c2[n-]c(c1CCC(=O)O)/C=c1\[n-]/c(c(CCC(=O)O)c1C)=C\c1[n-]c(c(CCC(=O)O)c1C)/C=c1\[n-]/c(c(CCC(=O)O)c1C)=C\2.[Fe+4].

What is the InChIKey of iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?

The InChIKey is UMZOSWUPJIAOPZ-MXOXSBADSA-N. The full InChI is InChI=1S/C36H36N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;.

What are the key properties of iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid?

iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid has a molecular weight of 708.55 g/mol, XLogP of 0.44, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid is sourced from PubChem (CID 169493499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).