2-[docosyl(dimethyl)azaniumyl]acetate

C26H53NO2 — CID 21149403

IUPAC2-[docosyl(dimethyl)azaniumyl]acetate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3
InChIKeySQXSZTQNKBBYPM-UHFFFAOYSA-N
MW411.72 g/mol
LogP6.63
Rot. Bonds23

About 2-[docosyl(dimethyl)azaniumyl]acetate

2-[docosyl(dimethyl)azaniumyl]acetate (PubChem CID 21149403) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is 2-[docosyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[docosyl(dimethyl)azaniumyl]acetate
PubChem CID21149403
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name2-[docosyl(dimethyl)azaniumyl]acetate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3
InChIKeySQXSZTQNKBBYPM-UHFFFAOYSA-N
XLogP6.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[docosyl(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

Related Compounds

Lauryldimethylbetaine
CID 4292413
empigen BB
CID 12687
Stearylbetaine
CID 101868
Myristyl Betaine
CID 64672
n-(carboxymethyl)-n,n-dimethyl-1-hexadecanaminium hydroxide, inner salt
CID 93554
Lauryl sarcosine sodium
CID 23691688
1-octadecanaminium, n-(carboxymethyl)-n,n-bis(2-hydroxyethyl)-, inner salt
CID 90380
C 31G
CID 456362
Decyl Betaine
CID 75844
Caprylyl betaine
CID 119668
Hexadecyltrimethylammonium acetate
CID 13531399
9:1:2 Fluorotelomer betaine
CID 138394379

Frequently Asked Questions

What is the IUPAC name of 2-[docosyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[docosyl(dimethyl)azaniumyl]acetate (CID 21149403) is 2-[docosyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[docosyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[docosyl(dimethyl)azaniumyl]acetate is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[docosyl(dimethyl)azaniumyl]acetate?
The InChIKey is SQXSZTQNKBBYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3.
What are the key properties of 2-[docosyl(dimethyl)azaniumyl]acetate?
2-[docosyl(dimethyl)azaniumyl]acetate has a molecular weight of 411.72 g/mol, XLogP of 6.63, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[docosyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 21149403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).