bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate

C24H70N6O26 — CID 131801041

IUPACbis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate
SMILESC1CNCCN1.C1CNCCN1.C1CNCCN1.O.O.O.O.O.O.O.O.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O7.3C4H10N2.12H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2;12*1H2
InChIKeyZGLMQWZTYADFME-UHFFFAOYSA-N
MW858.84 g/mol
LogP-14.86
Rot. Bonds10

About bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate (PubChem CID 131801041) has the molecular formula C24H70N6O26 and a molecular weight of 858.84 g/mol. Its IUPAC name is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate.

Molecular Properties

Compound Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate
PubChem CID131801041
Molecular FormulaC24H70N6O26
Molecular Weight858.84 g/mol
Exact Mass858.43
IUPAC Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate
SMILESC1CNCCN1.C1CNCCN1.C1CNCCN1.O.O.O.O.O.O.O.O.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O7.3C4H10N2.12H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2;12*1H2
InChIKeyZGLMQWZTYADFME-UHFFFAOYSA-N
XLogP-14.86
TPSA714.44 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.84
LogP ≤ 5-14.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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Related Compounds

dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
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tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
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hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
cobalt;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
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CID 158985264
CID 158985264
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CID 175162796
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408
CID 131842539
CID 131842539
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
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CID 173025138

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate?
The IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate (CID 131801041) is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate.
What is the SMILES notation for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate?
The canonical SMILES for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate is C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O.O.O.O.O.O.O.O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate?
The InChIKey is ZGLMQWZTYADFME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.3C4H10N2.12H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2;12*1H2.
What are the key properties of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate?
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate has a molecular weight of 858.84 g/mol, XLogP of -14.86, 10 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);piperazine;dodecahydrate is sourced from PubChem (CID 131801041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).