magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate

C8H14MgMnNNaO17S2 — CID 172704185

About magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate

magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate (PubChem CID 172704185) has the molecular formula C8H14MgMnNNaO17S2 and a molecular weight of 562.56 g/mol. Its IUPAC name is magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate.

Molecular Properties

• Compound Name: magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate
• PubChem CID: 172704185
• Molecular Formula: C8H14MgMnNNaO17S2
• Molecular Weight: 562.56 g/mol
• Exact Mass: 561.88
• IUPAC Name: magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate
• SMILES: CC(=O)O.N.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Mg+2].[Mn+2].[Na+]
• InChI: InChI=1S/C6H8O7.C2H4O2.Mg.Mn.H3N.Na.2H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;;2*1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;1H3;;2*(H2,1,2,3,4)/q;;2*+2;;+1;;/p-5
• InChIKey: DIZPYYCHALDBLF-UHFFFAOYSA-I
• XLogP: -8.39
• TPSA: 367.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	-8.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate?

The IUPAC name of magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate (CID 172704185) is magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate.

What is the SMILES notation for magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate?

The canonical SMILES for magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate is CC(=O)O.N.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Mg+2].[Mn+2].[Na+].

What is the InChIKey of magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate?

The InChIKey is DIZPYYCHALDBLF-UHFFFAOYSA-I. The full InChI is InChI=1S/C6H8O7.C2H4O2.Mg.Mn.H3N.Na.2H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4;;;;;2*1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4);;;1H3;;2*(H2,1,2,3,4)/q;;2*+2;;+1;;/p-5.

What are the key properties of magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate?

magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate has a molecular weight of 562.56 g/mol, XLogP of -8.39, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate is sourced from PubChem (CID 172704185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).