2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide

C33H52ClIN2O3 — CID 19015041

About 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide

2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide (PubChem CID 19015041) has the molecular formula C33H52ClIN2O3 and a molecular weight of 687.15 g/mol. Its IUPAC name is 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide
• PubChem CID: 19015041
• Molecular Formula: C33H52ClIN2O3
• Molecular Weight: 687.15 g/mol
• Exact Mass: 686.27
• IUPAC Name: 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cccc[n+]2CC)c(Cl)c1.[I-]
• InChI: InChI=1S/C33H51ClN2O3.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-26-38-30-21-22-32(31(34)27-30)39-28-33(37)35-24-23-29-20-17-18-25-36(29)4-2;/h17-18,20-22,25,27H,3-16,19,23-24,26,28H2,1-2H3;1H
• InChIKey: LYCSXZLOYQWQAU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.15
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide?

The IUPAC name of 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide (CID 19015041) is 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide.

What is the SMILES notation for 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide?

The canonical SMILES for 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide is CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cccc[n+]2CC)c(Cl)c1.[I-].

What is the InChIKey of 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide?

The InChIKey is LYCSXZLOYQWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51ClN2O3.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-26-38-30-21-22-32(31(34)27-30)39-28-33(37)35-24-23-29-20-17-18-25-36(29)4-2;/h17-18,20-22,25,27H,3-16,19,23-24,26,28H2,1-2H3;1H.

What are the key properties of 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide?

2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide has a molecular weight of 687.15 g/mol, XLogP of 5.25, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide is sourced from PubChem (CID 19015041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).