iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

C36H36FeN4O8 — CID 4631008

IUPACiron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C.[Fe+2]
InChIInChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeySXDINBXHOHHTMY-RGGAHWMASA-L
MW708.55 g/mol
LogP5.81
Rot. Bonds12

About iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (PubChem CID 4631008) has the molecular formula C36H36FeN4O8 and a molecular weight of 708.55 g/mol. Its IUPAC name is iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.

Molecular Properties

Compound Nameiron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
PubChem CID4631008
Molecular FormulaC36H36FeN4O8
Molecular Weight708.55 g/mol
Exact Mass708.19
IUPAC Nameiron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C.[Fe+2]
InChIInChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeySXDINBXHOHHTMY-RGGAHWMASA-L
XLogP5.81
TPSA203.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.55
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?
The IUPAC name of iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (CID 4631008) is iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.
What is the SMILES notation for iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?
The canonical SMILES for iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C.[Fe+2].
What is the InChIKey of iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?
The InChIKey is SXDINBXHOHHTMY-RGGAHWMASA-L. The full InChI is InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;.
What are the key properties of iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid has a molecular weight of 708.55 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is sourced from PubChem (CID 4631008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).