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

C29H44ClIN2O3 — CID 19014836

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

2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide (PubChem CID 19014836) has the molecular formula C29H44ClIN2O3 and a molecular weight of 631.04 g/mol. Its IUPAC name is 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide
• PubChem CID: 19014836
• Molecular Formula: C29H44ClIN2O3
• Molecular Weight: 631.04 g/mol
• Exact Mass: 630.21
• IUPAC Name: 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CC)cc2)c(Cl)c1.[I-]
• InChI: InChI=1S/C29H43ClN2O3.HI/c1-3-5-6-7-8-9-10-11-12-13-22-34-26-14-15-28(27(30)23-26)35-24-29(33)31-19-16-25-17-20-32(4-2)21-18-25;/h14-15,17-18,20-21,23H,3-13,16,19,22,24H2,1-2H3;1H
• InChIKey: FHAYJWSQCPAUAD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.04
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide (CID 19014836) is 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide.

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

The canonical SMILES for 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide is CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CC)cc2)c(Cl)c1.[I-].

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

The InChIKey is FHAYJWSQCPAUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN2O3.HI/c1-3-5-6-7-8-9-10-11-12-13-22-34-26-14-15-28(27(30)23-26)35-24-29(33)31-19-16-25-17-20-32(4-2)21-18-25;/h14-15,17-18,20-21,23H,3-13,16,19,22,24H2,1-2H3;1H.

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

2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide has a molecular weight of 631.04 g/mol, XLogP of 3.69, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide is sourced from PubChem (CID 19014836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).