(2-dodecoxy-2-oxoethyl)-triethylazanium chloride

C20H42ClNO2 — CID 12573197

IUPAC(2-dodecoxy-2-oxoethyl)-triethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C20H42NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21(6-2,7-3)8-4;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyPYUBPZCNQNQQPF-UHFFFAOYSA-M
MW364.01 g/mol
LogP2.33
Rot. Bonds16

About (2-dodecoxy-2-oxoethyl)-triethylazanium chloride

(2-dodecoxy-2-oxoethyl)-triethylazanium chloride (PubChem CID 12573197) has the molecular formula C20H42ClNO2 and a molecular weight of 364.01 g/mol. Its IUPAC name is (2-dodecoxy-2-oxoethyl)-triethylazanium chloride.

Molecular Properties

Compound Name(2-dodecoxy-2-oxoethyl)-triethylazanium chloride
PubChem CID12573197
Molecular FormulaC20H42ClNO2
Molecular Weight364.01 g/mol
Exact Mass363.29
IUPAC Name(2-dodecoxy-2-oxoethyl)-triethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C20H42NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21(6-2,7-3)8-4;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyPYUBPZCNQNQQPF-UHFFFAOYSA-M
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.01
LogP ≤ 52.33
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-dodecoxy-2-oxoethyl)-triethylazanium chloride 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-dodecoxy-2-oxoethyl)-triethylazanium chloride?
The IUPAC name of (2-dodecoxy-2-oxoethyl)-triethylazanium chloride (CID 12573197) is (2-dodecoxy-2-oxoethyl)-triethylazanium chloride.
What is the SMILES notation for (2-dodecoxy-2-oxoethyl)-triethylazanium chloride?
The canonical SMILES for (2-dodecoxy-2-oxoethyl)-triethylazanium chloride is CCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of (2-dodecoxy-2-oxoethyl)-triethylazanium chloride?
The InChIKey is PYUBPZCNQNQQPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H42NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21(6-2,7-3)8-4;/h5-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-dodecoxy-2-oxoethyl)-triethylazanium chloride?
(2-dodecoxy-2-oxoethyl)-triethylazanium chloride has a molecular weight of 364.01 g/mol, XLogP of 2.33, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecoxy-2-oxoethyl)-triethylazanium chloride is sourced from PubChem (CID 12573197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).