[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride

C34H35ClFeN4O4+3 — CID 175688008

About [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride

[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride (PubChem CID 175688008) has the molecular formula C34H35ClFeN4O4+3 and a molecular weight of 654.98 g/mol. Its IUPAC name is [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride.

Molecular Properties

• Compound Name: [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride
• PubChem CID: 175688008
• Molecular Formula: C34H35ClFeN4O4+3
• Molecular Weight: 654.98 g/mol
• Exact Mass: 654.17
• IUPAC Name: [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride
• SMILES: [Cl-].[Fe+3].[H]/[O+]=C(\O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(C=C)c4C)c(C=C)c3C
• InChI: InChI=1S/C34H34N4O4.ClH.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;;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);1H;/q;;+3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: MTPVJAMZSWIGLZ-HXFTUNQESA-N
• XLogP: 4.79
• TPSA: 136.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.98
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride?

The IUPAC name of [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride (CID 175688008) is [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride.

What is the SMILES notation for [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride?

The canonical SMILES for [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride is [Cl-].[Fe+3].[H]/[O+]=C(\O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(C=C)c4C)c(C=C)c3C.

What is the InChIKey of [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride?

The InChIKey is MTPVJAMZSWIGLZ-HXFTUNQESA-N. The full InChI is InChI=1S/C34H34N4O4.ClH.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;;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);1H;/q;;+3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;.

What are the key properties of [3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride?

[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride has a molecular weight of 654.98 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 3 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-22,23-dihydroporphyrin-2-yl]-1-hydroxypropylidene]oxidanium;iron(3+);chloride is sourced from PubChem (CID 175688008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).