dicarboxy-(2-methoxyethyl)-methylazanium

C6H12NO5+ — CID 19962710

IUPACdicarboxy-(2-methoxyethyl)-methylazanium
SMILESCOCC[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C6H11NO5/c1-7(5(8)9,6(10)11)3-4-12-2/h3-4H2,1-2H3,(H-,8,9,10,11)/p+1
InChIKeyHYFCYUMHYZCQIK-UHFFFAOYSA-O
MW178.16 g/mol
LogP0.44
Rot. Bonds3

About dicarboxy-(2-methoxyethyl)-methylazanium

dicarboxy-(2-methoxyethyl)-methylazanium (PubChem CID 19962710) has the molecular formula C6H12NO5+ and a molecular weight of 178.16 g/mol. Its IUPAC name is dicarboxy-(2-methoxyethyl)-methylazanium.

Molecular Properties

Compound Namedicarboxy-(2-methoxyethyl)-methylazanium
PubChem CID19962710
Molecular FormulaC6H12NO5+
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Namedicarboxy-(2-methoxyethyl)-methylazanium
SMILESCOCC[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C6H11NO5/c1-7(5(8)9,6(10)11)3-4-12-2/h3-4H2,1-2H3,(H-,8,9,10,11)/p+1
InChIKeyHYFCYUMHYZCQIK-UHFFFAOYSA-O
XLogP0.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicarboxy-(2-methoxyethyl)-methylazanium?
The IUPAC name of dicarboxy-(2-methoxyethyl)-methylazanium (CID 19962710) is dicarboxy-(2-methoxyethyl)-methylazanium.
What is the SMILES notation for dicarboxy-(2-methoxyethyl)-methylazanium?
The canonical SMILES for dicarboxy-(2-methoxyethyl)-methylazanium is COCC[N+](C)(C(=O)O)C(=O)O.
What is the InChIKey of dicarboxy-(2-methoxyethyl)-methylazanium?
The InChIKey is HYFCYUMHYZCQIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO5/c1-7(5(8)9,6(10)11)3-4-12-2/h3-4H2,1-2H3,(H-,8,9,10,11)/p+1.
What are the key properties of dicarboxy-(2-methoxyethyl)-methylazanium?
dicarboxy-(2-methoxyethyl)-methylazanium has a molecular weight of 178.16 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicarboxy-(2-methoxyethyl)-methylazanium is sourced from PubChem (CID 19962710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).