3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

C34H36FeN4O4 — CID 139592448

About 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (PubChem CID 139592448) has the molecular formula C34H36FeN4O4 and a molecular weight of 620.53 g/mol. Its IUPAC name is 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).

Molecular Properties

• Compound Name: 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
• PubChem CID: 139592448
• Molecular Formula: C34H36FeN4O4
• Molecular Weight: 620.53 g/mol
• Exact Mass: 620.21
• IUPAC Name: 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
• SMILES: C=CC1=C(C)C2Cc3[n-]c(c(CCC(=O)O)c3C)/C=C3\[N-]C(Cc4[n-]c(c(C)c4C=C)/C=C/1[N-]2)C(C)=C3CCC(=O)O.[Fe+4]
• InChI: InChI=1S/C34H36N4O4.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;/h7-8,14,16,25,28H,1-2,9-13,15H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b29-14-,32-16-
• InChIKey: FRNMRESXLIRVGI-SVUSYOFPSA-N
• XLogP: 6.55
• TPSA: 131.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	6.55
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-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

The IUPAC name of 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (CID 139592448) is 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).

What is the SMILES notation for 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

The canonical SMILES for 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is C=CC1=C(C)C2Cc3[n-]c(c(CCC(=O)O)c3C)/C=C3\[N-]C(Cc4[n-]c(c(C)c4C=C)/C=C/1[N-]2)C(C)=C3CCC(=O)O.[Fe+4].

What is the InChIKey of 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

The InChIKey is FRNMRESXLIRVGI-SVUSYOFPSA-N. The full InChI is InChI=1S/C34H36N4O4.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;/h7-8,14,16,25,28H,1-2,9-13,15H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b29-14-,32-16-;.

What are the key properties of 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) has a molecular weight of 620.53 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is sourced from PubChem (CID 139592448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).