azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)

C32H44FeN5O32 — CID 173003607

About azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)

azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+) (PubChem CID 173003607) has the molecular formula C32H44FeN5O32 and a molecular weight of 1066.55 g/mol. Its IUPAC name is azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+).

Molecular Properties

• Compound Name: azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)
• PubChem CID: 173003607
• Molecular Formula: C32H44FeN5O32
• Molecular Weight: 1066.55 g/mol
• Exact Mass: 1066.13
• IUPAC Name: azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)
• SMILES: O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].[Fe+3].[NH4+]
• InChI: InChI=1S/4C8H11NO8.Fe.H3N/c4*10-4(11)2-1-3(6(12)13)9-5(7(14)15)8(16)17;;/h4*3,5,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;1H3/q;;;;+3;/p-3/t4*3-;;/m0000../s1
• InChIKey: YWJORWOJXSTHJK-AABFXYGWSA-K
• XLogP: -11.24
• TPSA: 692.74 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.55
LogP ≤ 5	-11.24
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)?

The IUPAC name of azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+) (CID 173003607) is azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+).

What is the SMILES notation for azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)?

The canonical SMILES for azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+) is O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].O=C(O)CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].[Fe+3].[NH4+].

What is the InChIKey of azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)?

The InChIKey is YWJORWOJXSTHJK-AABFXYGWSA-K. The full InChI is InChI=1S/4C8H11NO8.Fe.H3N/c4*10-4(11)2-1-3(6(12)13)9-5(7(14)15)8(16)17;;/h4*3,5,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;1H3/q;;;;+3;/p-3/t4*3-;;/m0000../s1.

What are the key properties of azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+)?

azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+) has a molecular weight of 1066.55 g/mol, XLogP of -11.24, 32 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;tetrakis((2S)-2-(dicarboxymethylamino)-5-hydroxy-5-oxopentanoate);iron(3+) is sourced from PubChem (CID 173003607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).