3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride

C32H32ClFeN4O6 — CID 86572614

About 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride

3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride (PubChem CID 86572614) has the molecular formula C32H32ClFeN4O6 and a molecular weight of 659.93 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride
• PubChem CID: 86572614
• Molecular Formula: C32H32ClFeN4O6
• Molecular Weight: 659.93 g/mol
• Exact Mass: 659.14
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride
• SMILES: CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(C)c5CO)c(C)c4CO)C(C)=C3CCC(=O)O.[Cl-].[Fe+3]
• InChI: InChI=1S/C32H34N4O6.ClH.Fe/c1-15-19(5-7-31(39)40)27-12-28-20(6-8-32(41)42)16(2)25(34-28)10-29-22(14-38)18(4)26(36-29)11-30-21(13-37)17(3)24(35-30)9-23(15)33-27;;/h9-12,37-38H,5-8,13-14H2,1-4H3,(H4,33,34,35,36,39,40,41,42);1H;/q;;+3/p-3/b23-9-,24-9-,25-10-,26-11-,27-12-,28-12-,29-10-,30-11-
• InChIKey: MLBCUHDDMWYTEE-KCLSAIHASA-K
• XLogP: 1.77
• TPSA: 169.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.93
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride?

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride (CID 86572614) is 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride is CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(C)c5CO)c(C)c4CO)C(C)=C3CCC(=O)O.[Cl-].[Fe+3].

What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride?

The InChIKey is MLBCUHDDMWYTEE-KCLSAIHASA-K. The full InChI is InChI=1S/C32H34N4O6.ClH.Fe/c1-15-19(5-7-31(39)40)27-12-28-20(6-8-32(41)42)16(2)25(34-28)10-29-22(14-38)18(4)26(36-29)11-30-21(13-37)17(3)24(35-30)9-23(15)33-27;;/h9-12,37-38H,5-8,13-14H2,1-4H3,(H4,33,34,35,36,39,40,41,42);1H;/q;;+3/p-3/b23-9-,24-9-,25-10-,26-11-,27-12-,28-12-,29-10-,30-11-;;.

What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride?

3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride has a molecular weight of 659.93 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride is sourced from PubChem (CID 86572614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).