diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate

C7H18N2O8 — CID 176896152

IUPACdiazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
SMILESC[O-].O=C([O-])CC(O)(CC(=O)O)C(=O)O.[NH4+].[NH4+]
InChIInChI=1S/C6H8O7.CH3O.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;2*1H3/q;-1;;/p+1
InChIKeyXFKMLSKLWBFNAW-UHFFFAOYSA-O
MW258.23 g/mol
LogP-2.85
Rot. Bonds5

About diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate

diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate (PubChem CID 176896152) has the molecular formula C7H18N2O8 and a molecular weight of 258.23 g/mol. Its IUPAC name is diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate.

Molecular Properties

Compound Namediazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
PubChem CID176896152
Molecular FormulaC7H18N2O8
Molecular Weight258.23 g/mol
Exact Mass258.11
IUPAC Namediazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
SMILESC[O-].O=C([O-])CC(O)(CC(=O)O)C(=O)O.[NH4+].[NH4+]
InChIInChI=1S/C6H8O7.CH3O.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;2*1H3/q;-1;;/p+1
InChIKeyXFKMLSKLWBFNAW-UHFFFAOYSA-O
XLogP-2.85
TPSA231.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
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
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
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
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
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443

Frequently Asked Questions

What is the IUPAC name of diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate?
The IUPAC name of diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate (CID 176896152) is diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate.
What is the SMILES notation for diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate?
The canonical SMILES for diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate is C[O-].O=C([O-])CC(O)(CC(=O)O)C(=O)O.[NH4+].[NH4+].
What is the InChIKey of diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate?
The InChIKey is XFKMLSKLWBFNAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8O7.CH3O.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;2*1H3/q;-1;;/p+1.
What are the key properties of diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate?
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate has a molecular weight of 258.23 g/mol, XLogP of -2.85, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate is sourced from PubChem (CID 176896152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).