magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride

C12H26ClMgNaO19P2 — CID 174478675

About magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride

magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride (PubChem CID 174478675) has the molecular formula C12H26ClMgNaO19P2 and a molecular weight of 619.02 g/mol. Its IUPAC name is magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride.

Molecular Properties

• Compound Name: magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride
• PubChem CID: 174478675
• Molecular Formula: C12H26ClMgNaO19P2
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.00
• IUPAC Name: magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride
• SMILES: O=C(CO)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=P([O-])([O-])OP(=O)(O)O.[Cl-].[Mg+2].[Na+]
• InChI: InChI=1S/2C6H12O6.ClH.Mg.Na.H4O7P2/c2*7-1-3(9)5(11)6(12)4(10)2-8;;;;1-8(2,3)7-9(4,5)6/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2;1H;;;(H2,1,2,3)(H2,4,5,6)/q;;;+2;+1;/p-3
• InChIKey: KBSGKPAGFVVRQQ-UHFFFAOYSA-K
• XLogP: -15.20
• TPSA: 366.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.02
LogP ≤ 5	-15.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride?

The IUPAC name of magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride (CID 174478675) is magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride.

What is the SMILES notation for magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride?

The canonical SMILES for magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride is O=C(CO)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=P([O-])([O-])OP(=O)(O)O.[Cl-].[Mg+2].[Na+].

What is the InChIKey of magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride?

The InChIKey is KBSGKPAGFVVRQQ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H12O6.ClH.Mg.Na.H4O7P2/c2*7-1-3(9)5(11)6(12)4(10)2-8;;;;1-8(2,3)7-9(4,5)6/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2;1H;;;(H2,1,2,3)(H2,4,5,6)/q;;;+2;+1;/p-3.

What are the key properties of magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride?

magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride has a molecular weight of 619.02 g/mol, XLogP of -15.20, 12 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride is sourced from PubChem (CID 174478675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).