sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron

C22H28FeN2NaO8+ — CID 162301284

About sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron

sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron (PubChem CID 162301284) has the molecular formula C22H28FeN2NaO8+ and a molecular weight of 527.31 g/mol. Its IUPAC name is sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron.

Molecular Properties

• Compound Name: sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
• PubChem CID: 162301284
• Molecular Formula: C22H28FeN2NaO8+
• Molecular Weight: 527.31 g/mol
• Exact Mass: 527.11
• IUPAC Name: sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
• SMILES: O=C(O)CN(Cc1ccccc1O)CC(CO)N(CC(=O)O)Cc1cc(CO)ccc1O.[Fe].[Na+]
• InChI: InChI=1S/C22H28N2O8.Fe.Na/c25-13-15-5-6-20(28)17(7-15)9-24(12-22(31)32)18(14-26)10-23(11-21(29)30)8-16-3-1-2-4-19(16)27;;/h1-7,18,25-28H,8-14H2,(H,29,30)(H,31,32);;/q;;+1
• InChIKey: RSIRNICKIAOOKM-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 162.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.31
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?

The IUPAC name of sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron (CID 162301284) is sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron.

What is the SMILES notation for sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?

The canonical SMILES for sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron is O=C(O)CN(Cc1ccccc1O)CC(CO)N(CC(=O)O)Cc1cc(CO)ccc1O.[Fe].[Na+].

What is the InChIKey of sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?

The InChIKey is RSIRNICKIAOOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8.Fe.Na/c25-13-15-5-6-20(28)17(7-15)9-24(12-22(31)32)18(14-26)10-23(11-21(29)30)8-16-3-1-2-4-19(16)27;;/h1-7,18,25-28H,8-14H2,(H,29,30)(H,31,32);;/q;;+1.

What are the key properties of sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?

sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron has a molecular weight of 527.31 g/mol, XLogP of -2.57, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron is sourced from PubChem (CID 162301284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).