2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)

C23H29FeN2O9+ — CID 58203357

IUPAC2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)
SMILESO=C(O)CN(Cc1cccc(CO)c1O)CC(CO)N(CC(=O)O)Cc1cccc(CO)c1[O-].[Fe+2]
InChIInChI=1S/C23H30N2O9.Fe/c26-12-17-5-1-3-15(22(17)33)7-24(10-20(29)30)9-19(14-28)25(11-21(31)32)8-16-4-2-6-18(13-27)23(16)34;/h1-6,19,26-28,33-34H,7-14H2,(H,29,30)(H,31,32);/q;+2/p-1
InChIKeyVROJAWVVMBPSRE-UHFFFAOYSA-M
MW533.34 g/mol
LogP-0.72
Rot. Bonds14

About 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)

2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+) (PubChem CID 58203357) has the molecular formula C23H29FeN2O9+ and a molecular weight of 533.34 g/mol. Its IUPAC name is 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+).

Molecular Properties

Compound Name2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)
PubChem CID58203357
Molecular FormulaC23H29FeN2O9+
Molecular Weight533.34 g/mol
Exact Mass533.12
IUPAC Name2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)
SMILESO=C(O)CN(Cc1cccc(CO)c1O)CC(CO)N(CC(=O)O)Cc1cccc(CO)c1[O-].[Fe+2]
InChIInChI=1S/C23H30N2O9.Fe/c26-12-17-5-1-3-15(22(17)33)7-24(10-20(29)30)9-19(14-28)25(11-21(31)32)8-16-4-2-6-18(13-27)23(16)34;/h1-6,19,26-28,33-34H,7-14H2,(H,29,30)(H,31,32);/q;+2/p-1
InChIKeyVROJAWVVMBPSRE-UHFFFAOYSA-M
XLogP-0.72
TPSA185.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)?
The IUPAC name of 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+) (CID 58203357) is 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+).
What is the SMILES notation for 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)?
The canonical SMILES for 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+) is O=C(O)CN(Cc1cccc(CO)c1O)CC(CO)N(CC(=O)O)Cc1cccc(CO)c1[O-].[Fe+2].
What is the InChIKey of 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)?
The InChIKey is VROJAWVVMBPSRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N2O9.Fe/c26-12-17-5-1-3-15(22(17)33)7-24(10-20(29)30)9-19(14-28)25(11-21(31)32)8-16-4-2-6-18(13-27)23(16)34;/h1-6,19,26-28,33-34H,7-14H2,(H,29,30)(H,31,32);/q;+2/p-1.
What are the key properties of 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+)?
2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+) has a molecular weight of 533.34 g/mol, XLogP of -0.72, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxymethyl-[1-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]amino]methyl]-6-(hydroxymethyl)phenolate;iron(2+) is sourced from PubChem (CID 58203357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).