dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide

C9H14BrIK2Na2O5 — CID 174428163

IUPACdipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide
SMILESBr.Cc1cc(O)c(C(=O)O)cc1C(=O)O.I.[H-].[H-].[H-].[H-].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C9H8O5.BrH.HI.2K.2Na.4H/c1-4-2-7(10)6(9(13)14)3-5(4)8(11)12;;;;;;;;;;/h2-3,10H,1H3,(H,11,12)(H,13,14);2*1H;;;;;;;;/q;;;4*+1;4*-1
InChIKeyAJNWSAJQCCVVAE-UHFFFAOYSA-N
MW533.19 g/mol
LogP-9.24
Rot. Bonds2

About dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide

dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide (PubChem CID 174428163) has the molecular formula C9H14BrIK2Na2O5 and a molecular weight of 533.19 g/mol. Its IUPAC name is dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide.

Molecular Properties

Compound Namedipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide
PubChem CID174428163
Molecular FormulaC9H14BrIK2Na2O5
Molecular Weight533.19 g/mol
Exact Mass531.81
IUPAC Namedipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide
SMILESBr.Cc1cc(O)c(C(=O)O)cc1C(=O)O.I.[H-].[H-].[H-].[H-].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C9H8O5.BrH.HI.2K.2Na.4H/c1-4-2-7(10)6(9(13)14)3-5(4)8(11)12;;;;;;;;;;/h2-3,10H,1H3,(H,11,12)(H,13,14);2*1H;;;;;;;;/q;;;4*+1;4*-1
InChIKeyAJNWSAJQCCVVAE-UHFFFAOYSA-N
XLogP-9.24
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.19
LogP ≤ 5-9.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 162313209
CID 162313209
CID 172784976
CID 172784976
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
6-hydroxy-3,5,8-trimethylnaphthalene-2-carboxylic acid
CID 155685936
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
4-formyl-2-hydroxy-5-methylbenzoic acid
CID 170993830
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756

Frequently Asked Questions

What is the IUPAC name of dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide?
The IUPAC name of dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide (CID 174428163) is dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide.
What is the SMILES notation for dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide?
The canonical SMILES for dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide is Br.Cc1cc(O)c(C(=O)O)cc1C(=O)O.I.[H-].[H-].[H-].[H-].[K+].[K+].[Na+].[Na+].
What is the InChIKey of dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide?
The InChIKey is AJNWSAJQCCVVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5.BrH.HI.2K.2Na.4H/c1-4-2-7(10)6(9(13)14)3-5(4)8(11)12;;;;;;;;;;/h2-3,10H,1H3,(H,11,12)(H,13,14);2*1H;;;;;;;;/q;;;4*+1;4*-1.
What are the key properties of dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide?
dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide has a molecular weight of 533.19 g/mol, XLogP of -9.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide is sourced from PubChem (CID 174428163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).