diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H22N2O14 — CID 158907064

IUPACdiazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[NH4+].[NH4+]
InChIInChI=1S/2C6H8O7.2H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyJGEDPYYOBZWRDW-UHFFFAOYSA-N
MW418.31 g/mol
LogP-4.41
Rot. Bonds10

About diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid

diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 158907064) has the molecular formula C12H22N2O14 and a molecular weight of 418.31 g/mol. Its IUPAC name is diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namediazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID158907064
Molecular FormulaC12H22N2O14
Molecular Weight418.31 g/mol
Exact Mass418.11
IUPAC Namediazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[NH4+].[NH4+]
InChIInChI=1S/2C6H8O7.2H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyJGEDPYYOBZWRDW-UHFFFAOYSA-N
XLogP-4.41
TPSA342.92 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 5-4.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate
CID 88670919

Frequently Asked Questions

What is the IUPAC name of diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 158907064) is diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[NH4+].[NH4+].
What is the InChIKey of diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JGEDPYYOBZWRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.2H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3.
What are the key properties of diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 418.31 g/mol, XLogP of -4.41, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 158907064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).