3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride

C34H36FeN4O4-2 — CID 163158056

About 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride (PubChem CID 163158056) has the molecular formula C34H36FeN4O4-2 and a molecular weight of 620.53 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride
• PubChem CID: 163158056
• Molecular Formula: C34H36FeN4O4-2
• Molecular Weight: 620.53 g/mol
• Exact Mass: 620.21
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride
• SMILES: C=CC1=C(C)C2=Cc3[n-]c(c(C)c3C=C)C=C3NC(C=c4[n-]c(c(C)c4CCC(=O)O)=CC1N2)C(CCC(=O)O)=C3C.[Fe]
• 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;/h7-8,13-16,30-31,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-2
• InChIKey: AXEIXMAFKBLASC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 126.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	3.46
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 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride?

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride (CID 163158056) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride.

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

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride is C=CC1=C(C)C2=Cc3[n-]c(c(C)c3C=C)C=C3NC(C=c4[n-]c(c(C)c4CCC(=O)O)=CC1N2)C(CCC(=O)O)=C3C.[Fe].

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

The InChIKey is AXEIXMAFKBLASC-UHFFFAOYSA-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;/h7-8,13-16,30-31,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-2;.

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

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride has a molecular weight of 620.53 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride is sourced from PubChem (CID 163158056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).