Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide

C₁₄H₁₃ClK₆O₁₃ — CID 158087635

About Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide

Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide (PubChem CID 158087635) has the molecular formula C₁₄H₁₃ClK₆O₁₃ and a molecular weight of 659.29 g/mol. Its IUPAC name is hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide.

Molecular Properties

• Compound Name: Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide
• PubChem CID: 158087635
• Molecular Formula: C₁₄H₁₃ClK₆O₁₃
• Molecular Weight: 659.29 g/mol
• Exact Mass: 657.79
• IUPAC Name: hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide
• SMILES: O=C(O)c1ccccc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])O.[Cl-].[K+].[K+].[K+].[K+].[K+].[K+].[OH-]
• InChI: InChI=1S/C7H6O2.C6H8O7.CH2O3.ClH.6K.H2O/c8-7(9)6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;;;;;;/h1-5H,(H,8,9);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);1H;;;;;;;1H2/q;;;;6*+1;/p-6
• InChIKey: XWJCITSKNUCGHX-UHFFFAOYSA-H
• XLogP: -26.13
• TPSA: 268.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.29
LogP ≤ 5	-26.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide?

The IUPAC name of Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide (CID 158087635) is hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide.

What is the SMILES notation for Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide?

The canonical SMILES for Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide is O=C(O)c1ccccc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])O.[Cl-].[K+].[K+].[K+].[K+].[K+].[K+].[OH-].

What is the InChIKey of Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide?

The InChIKey is XWJCITSKNUCGHX-UHFFFAOYSA-H. The full InChI is InChI=1S/C7H6O2.C6H8O7.CH2O3.ClH.6K.H2O/c8-7(9)6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;;;;;;/h1-5H,(H,8,9);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);1H;;;;;;;1H2/q;;;;6*+1;/p-6.

What are the key properties of Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide?

Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide has a molecular weight of 659.29 g/mol, XLogP of -26.13, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide is sourced from PubChem (CID 158087635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158087635 — identifiers, structure, computed properties (public domain)

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