bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate

C8H17NO5 — CID 163639194

IUPACbis(2-hydroxyethyl)-methylazanium;2-oxopropanoate
SMILESCC(=O)C(=O)[O-].C[NH+](CCO)CCO
InChIInChI=1S/C5H13NO2.C3H4O3/c1-6(2-4-7)3-5-8;1-2(4)3(5)6/h7-8H,2-5H2,1H3;1H3,(H,5,6)
InChIKeyICSMOONJITXUOU-UHFFFAOYSA-N
MW207.23 g/mol
LogP-4.19
Rot. Bonds5

About bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate

bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate (PubChem CID 163639194) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methylazanium;2-oxopropanoate
PubChem CID163639194
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Namebis(2-hydroxyethyl)-methylazanium;2-oxopropanoate
SMILESCC(=O)C(=O)[O-].C[NH+](CCO)CCO
InChIInChI=1S/C5H13NO2.C3H4O3/c1-6(2-4-7)3-5-8;1-2(4)3(5)6/h7-8H,2-5H2,1H3;1H3,(H,5,6)
InChIKeyICSMOONJITXUOU-UHFFFAOYSA-N
XLogP-4.19
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-4.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl(dimethyl)azanium acetate
CID 22140086
2-hydroxyethyl-methyl-(2-oxopropyl)azanium chloride
CID 141048254
hydrogen carbonate;2-hydroxyethyl(dimethyl)azanium
CID 87203500
cesium 2-oxopropanoate
CID 23676701
zinc;2-oxopropanoate;trihydrate
CID 18364061
calcium;2-oxopropanoate;trihydrate
CID 18324280
strontium;ethane-1,2-diol;diacetate
CID 159361133
2-oxopropanoate;oxygen(2-);vanadium(4+);acetate
CID 53371459
didecyl(methyl)azanium acetate
CID 122696251
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
tetrasodium;ethane-1,2-diol;oxalate
CID 175096123
ethane-1,2-diol;bis(niobium(5+));oxalate
CID 158185859

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate?
The IUPAC name of bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate (CID 163639194) is bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate.
What is the SMILES notation for bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate?
The canonical SMILES for bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate is CC(=O)C(=O)[O-].C[NH+](CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate?
The InChIKey is ICSMOONJITXUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2.C3H4O3/c1-6(2-4-7)3-5-8;1-2(4)3(5)6/h7-8H,2-5H2,1H3;1H3,(H,5,6).
What are the key properties of bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate?
bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate has a molecular weight of 207.23 g/mol, XLogP of -4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methylazanium;2-oxopropanoate is sourced from PubChem (CID 163639194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).