2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride

C9H21Cl2NO3 — CID 176891908

IUPAC2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride
SMILESC[NH+](C)COCCOCCOCCCl.[Cl-]
InChIInChI=1S/C9H20ClNO3.ClH/c1-11(2)9-14-8-7-13-6-5-12-4-3-10;/h3-9H2,1-2H3;1H
InChIKeyODIZHEWIXPQFPI-UHFFFAOYSA-N
MW262.18 g/mol
LogP-3.62
Rot. Bonds10

About 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride

2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride (PubChem CID 176891908) has the molecular formula C9H21Cl2NO3 and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride
PubChem CID176891908
Molecular FormulaC9H21Cl2NO3
Molecular Weight262.18 g/mol
Exact Mass261.09
IUPAC Name2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride
SMILESC[NH+](C)COCCOCCOCCCl.[Cl-]
InChIInChI=1S/C9H20ClNO3.ClH/c1-11(2)9-14-8-7-13-6-5-12-4-3-10;/h3-9H2,1-2H3;1H
InChIKeyODIZHEWIXPQFPI-UHFFFAOYSA-N
XLogP-3.62
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 5-3.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride?
The IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride (CID 176891908) is 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride?
The canonical SMILES for 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride is C[NH+](C)COCCOCCOCCCl.[Cl-].
What is the InChIKey of 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride?
The InChIKey is ODIZHEWIXPQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3.ClH/c1-11(2)9-14-8-7-13-6-5-12-4-3-10;/h3-9H2,1-2H3;1H.
What are the key properties of 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride?
2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride has a molecular weight of 262.18 g/mol, XLogP of -3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethoxy)ethoxy]ethoxymethyl-dimethylazanium chloride is sourced from PubChem (CID 176891908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).