2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)

C24H31FeN2O8+ — CID 58203320

IUPAC2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)
SMILESCc1cc(CO)c([O-])c(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1.[Fe+2]
InChIInChI=1S/C24H32N2O8.Fe/c1-15-5-17(23(33)19(7-15)13-27)9-25(11-21(29)30)3-4-26(12-22(31)32)10-18-6-16(2)8-20(14-28)24(18)34;/h5-8,27-28,33-34H,3-4,9-14H2,1-2H3,(H,29,30)(H,31,32);/q;+2/p-1
InChIKeyQUFLNZYSQVVVNG-UHFFFAOYSA-M
MW531.36 g/mol
LogP0.54
Rot. Bonds13

About 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)

2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+) (PubChem CID 58203320) has the molecular formula C24H31FeN2O8+ and a molecular weight of 531.36 g/mol. Its IUPAC name is 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+).

Molecular Properties

Compound Name2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)
PubChem CID58203320
Molecular FormulaC24H31FeN2O8+
Molecular Weight531.36 g/mol
Exact Mass531.14
IUPAC Name2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)
SMILESCc1cc(CO)c([O-])c(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1.[Fe+2]
InChIInChI=1S/C24H32N2O8.Fe/c1-15-5-17(23(33)19(7-15)13-27)9-25(11-21(29)30)3-4-26(12-22(31)32)10-18-6-16(2)8-20(14-28)24(18)34;/h5-8,27-28,33-34H,3-4,9-14H2,1-2H3,(H,29,30)(H,31,32);/q;+2/p-1
InChIKeyQUFLNZYSQVVVNG-UHFFFAOYSA-M
XLogP0.54
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)?
The IUPAC name of 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+) (CID 58203320) is 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+).
What is the SMILES notation for 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)?
The canonical SMILES for 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+) is Cc1cc(CO)c([O-])c(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1.[Fe+2].
What is the InChIKey of 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)?
The InChIKey is QUFLNZYSQVVVNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32N2O8.Fe/c1-15-5-17(23(33)19(7-15)13-27)9-25(11-21(29)30)3-4-26(12-22(31)32)10-18-6-16(2)8-20(14-28)24(18)34;/h5-8,27-28,33-34H,3-4,9-14H2,1-2H3,(H,29,30)(H,31,32);/q;+2/p-1.
What are the key properties of 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+)?
2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+) has a molecular weight of 531.36 g/mol, XLogP of 0.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl]amino]methyl]-6-(hydroxymethyl)-4-methylphenolate;iron(2+) is sourced from PubChem (CID 58203320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).