2-[carboxymethyl(dimethyl)azaniumyl]acetate

C6H11NO4 — CID 15803486

IUPAC2-[carboxymethyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC(=O)O
InChIInChI=1S/C6H11NO4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H-,8,9,10,11)
InChIKeyYSPQNVWQXQGVIJ-UHFFFAOYSA-N
MW161.16 g/mol
LogP-2.10
Rot. Bonds4

About 2-[carboxymethyl(dimethyl)azaniumyl]acetate

2-[carboxymethyl(dimethyl)azaniumyl]acetate (PubChem CID 15803486) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-[carboxymethyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[carboxymethyl(dimethyl)azaniumyl]acetate
PubChem CID15803486
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-[carboxymethyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC(=O)O
InChIInChI=1S/C6H11NO4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H-,8,9,10,11)
InChIKeyYSPQNVWQXQGVIJ-UHFFFAOYSA-N
XLogP-2.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[carboxymethyl(dimethyl)azaniumyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[carboxymethyl(dimethyl)azaniumyl]acetate (CID 15803486) is 2-[carboxymethyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[carboxymethyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[carboxymethyl(dimethyl)azaniumyl]acetate is C[N+](C)(CC(=O)[O-])CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(dimethyl)azaniumyl]acetate?
The InChIKey is YSPQNVWQXQGVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H-,8,9,10,11).
What are the key properties of 2-[carboxymethyl(dimethyl)azaniumyl]acetate?
2-[carboxymethyl(dimethyl)azaniumyl]acetate has a molecular weight of 161.16 g/mol, XLogP of -2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 15803486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).