2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide

C15H25ClINO4 — CID 159458066

IUPAC2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide
SMILESCOCCOCCOCCOCC[n+]1ccc(C)cc1Cl.[I-]
InChIInChI=1S/C15H25ClNO4.HI/c1-14-3-4-17(15(16)13-14)5-6-19-9-10-21-12-11-20-8-7-18-2;/h3-4,13H,5-12H2,1-2H3;1H/q+1;/p-1
InChIKeyWCSRXWIUPXPPNZ-UHFFFAOYSA-M
MW445.73 g/mol
LogP-1.36
Rot. Bonds12

About 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide

2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide (PubChem CID 159458066) has the molecular formula C15H25ClINO4 and a molecular weight of 445.73 g/mol. Its IUPAC name is 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide
PubChem CID159458066
Molecular FormulaC15H25ClINO4
Molecular Weight445.73 g/mol
Exact Mass445.05
IUPAC Name2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide
SMILESCOCCOCCOCCOCC[n+]1ccc(C)cc1Cl.[I-]
InChIInChI=1S/C15H25ClNO4.HI/c1-14-3-4-17(15(16)13-14)5-6-19-9-10-21-12-11-20-8-7-18-2;/h3-4,13H,5-12H2,1-2H3;1H/q+1;/p-1
InChIKeyWCSRXWIUPXPPNZ-UHFFFAOYSA-M
XLogP-1.36
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.73
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide?
The IUPAC name of 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide (CID 159458066) is 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide?
The canonical SMILES for 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide is COCCOCCOCCOCC[n+]1ccc(C)cc1Cl.[I-].
What is the InChIKey of 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide?
The InChIKey is WCSRXWIUPXPPNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25ClNO4.HI/c1-14-3-4-17(15(16)13-14)5-6-19-9-10-21-12-11-20-8-7-18-2;/h3-4,13H,5-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide?
2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide has a molecular weight of 445.73 g/mol, XLogP of -1.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylpyridin-1-ium iodide is sourced from PubChem (CID 159458066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).