3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+)

C33H34FeN4O4- — CID 163118521

About 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+)

3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+) (PubChem CID 163118521) has the molecular formula C33H34FeN4O4- and a molecular weight of 606.50 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+).

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+)
• PubChem CID: 163118521
• Molecular Formula: C33H34FeN4O4-
• Molecular Weight: 606.50 g/mol
• Exact Mass: 606.19
• IUPAC Name: 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+)
• SMILES: C=Cc1c2[n-]c(c1C)C=C1[N-]C(C=c3[n-]c(c(C)c3CCC(=O)O)=CC3[N-]C(=C2)C(C)=C3C)C(CCC(=O)O)=C1C.[Fe+3]
• InChI: InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15,24,31H,1,8-11H2,2-6H3,(H,38,39)(H,40,41);/q-4;+3
• InChIKey: HQKMRXZEXDBJBX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 131.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.50
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+)?

The IUPAC name of 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+) (CID 163118521) is 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+).

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

The canonical SMILES for 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+) is C=Cc1c2[n-]c(c1C)C=C1[N-]C(C=c3[n-]c(c(C)c3CCC(=O)O)=CC3[N-]C(=C2)C(C)=C3C)C(CCC(=O)O)=C1C.[Fe+3].

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

The InChIKey is HQKMRXZEXDBJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15,24,31H,1,8-11H2,2-6H3,(H,38,39)(H,40,41);/q-4;+3.

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

3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+) has a molecular weight of 606.50 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+) is sourced from PubChem (CID 163118521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).