2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate

C10H21NO4 — CID 21014969

IUPAC2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate
SMILESCCCOCC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H21NO4/c1-4-5-15-8-9(12)6-11(2,3)7-10(13)14/h9,12H,4-8H2,1-3H3
InChIKeyKCFZTZSNHOAARA-UHFFFAOYSA-N
MW219.28 g/mol
LogP-1.40
Rot. Bonds8

About 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate

2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate (PubChem CID 21014969) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate
PubChem CID21014969
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate
SMILESCCCOCC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H21NO4/c1-4-5-15-8-9(12)6-11(2,3)7-10(13)14/h9,12H,4-8H2,1-3H3
InChIKeyKCFZTZSNHOAARA-UHFFFAOYSA-N
XLogP-1.40
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]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-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate (CID 21014969) is 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate is CCCOCC(O)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate?
The InChIKey is KCFZTZSNHOAARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4/c1-4-5-15-8-9(12)6-11(2,3)7-10(13)14/h9,12H,4-8H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate?
2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate has a molecular weight of 219.28 g/mol, XLogP of -1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-propoxypropyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 21014969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).