iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate

C41H43FeN7O3 — CID 11434116

About iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate

iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate (PubChem CID 11434116) has the molecular formula C41H43FeN7O3 and a molecular weight of 737.69 g/mol. Its IUPAC name is iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate
• PubChem CID: 11434116
• Molecular Formula: C41H43FeN7O3
• Molecular Weight: 737.69 g/mol
• Exact Mass: 737.28
• IUPAC Name: iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate
• SMILES: C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)NCCCn1ccnc1)C(CCC(=O)OC)=C4C)c(C)c3C=C.[Fe+2]
• InChI: InChI=1S/C41H44N7O3.Fe/c1-8-28-24(3)32-19-33-27(6)31(12-14-41(50)51-7)39(46-33)22-38-30(11-13-40(49)43-15-10-17-48-18-16-42-23-48)26(5)35(47-38)21-37-29(9-2)25(4)34(45-37)20-36(28)44-32;/h8-9,16,18-23H,1-2,10-15,17H2,3-7H3,(H2-,43,44,45,46,47,49);/q-1;+2/p-1/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,38-22-,39-22-
• InChIKey: WCLOCCRQYWAWOB-BACIZWPASA-M
• XLogP: 7.17
• TPSA: 127.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.69
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate?

The IUPAC name of iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate (CID 11434116) is iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate.

What is the SMILES notation for iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate?

The canonical SMILES for iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate is C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)NCCCn1ccnc1)C(CCC(=O)OC)=C4C)c(C)c3C=C.[Fe+2].

What is the InChIKey of iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate?

The InChIKey is WCLOCCRQYWAWOB-BACIZWPASA-M. The full InChI is InChI=1S/C41H44N7O3.Fe/c1-8-28-24(3)32-19-33-27(6)31(12-14-41(50)51-7)39(46-33)22-38-30(11-13-40(49)43-15-10-17-48-18-16-42-23-48)26(5)35(47-38)21-37-29(9-2)25(4)34(45-37)20-36(28)44-32;/h8-9,16,18-23H,1-2,10-15,17H2,3-7H3,(H2-,43,44,45,46,47,49);/q-1;+2/p-1/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,38-22-,39-22-;.

What are the key properties of iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate?

iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate has a molecular weight of 737.69 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);methyl 3-[8,13-bis(ethenyl)-18-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate is sourced from PubChem (CID 11434116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).