[[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)

C22H32FeN2O12P2 — CID 58454966

About [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)

[[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+) (PubChem CID 58454966) has the molecular formula C22H32FeN2O12P2 and a molecular weight of 634.29 g/mol. Its IUPAC name is [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+).

Molecular Properties

• Compound Name: [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)
• PubChem CID: 58454966
• Molecular Formula: C22H32FeN2O12P2
• Molecular Weight: 634.29 g/mol
• Exact Mass: 634.08
• IUPAC Name: [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)
• SMILES: O=P([O-])(O)CN(Cc1ccc(CO)cc1O)C(CO)C(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])O.[Fe+2]
• InChI: InChI=1S/C22H34N2O12P2.Fe/c25-9-15-2-4-21(29)18(5-15)8-24(14-38(34,35)36)20(12-28)19(11-27)23(13-37(31,32)33)7-17-3-1-16(10-26)6-22(17)30;/h1-6,19-20,25-30H,7-14H2,(H2,31,32,33)(H2,34,35,36);/q;+2/p-2
• InChIKey: GHPXKIRNSJAJFA-UHFFFAOYSA-L
• XLogP: -1.89
• TPSA: 248.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.29
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)?

The IUPAC name of [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+) (CID 58454966) is [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+).

What is the SMILES notation for [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)?

The canonical SMILES for [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+) is O=P([O-])(O)CN(Cc1ccc(CO)cc1O)C(CO)C(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])O.[Fe+2].

What is the InChIKey of [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)?

The InChIKey is GHPXKIRNSJAJFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34N2O12P2.Fe/c25-9-15-2-4-21(29)18(5-15)8-24(14-38(34,35)36)20(12-28)19(11-27)23(13-37(31,32)33)7-17-3-1-16(10-26)6-22(17)30;/h1-6,19-20,25-30H,7-14H2,(H2,31,32,33)(H2,34,35,36);/q;+2/p-2.

What are the key properties of [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+)?

[[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+) has a molecular weight of 634.29 g/mol, XLogP of -1.89, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,4-dihydroxy-3-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]butan-2-yl]-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]methyl-hydroxyphosphinate;iron(2+) is sourced from PubChem (CID 58454966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).