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

C14H13ClK6O13 — CID 158087635

IUPAChexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide
SMILESO=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-]
InChIInChI=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
InChIKeyXWJCITSKNUCGHX-UHFFFAOYSA-H
MW659.29 g/mol
LogP-26.13
Rot. Bonds6

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 Namehexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide
PubChem CID158087635
Molecular FormulaC14H13ClK6O13
Molecular Weight659.29 g/mol
Exact Mass657.79
IUPAC Namehexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide
SMILESO=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-]
InChIInChI=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
InChIKeyXWJCITSKNUCGHX-UHFFFAOYSA-H
XLogP-26.13
TPSA268.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.29
LogP ≤ 5-26.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze hexapotassium;benzoic acid;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate;chloride;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).