2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide

C30H47IN2O4 — CID 19015331

About 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide

2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide (PubChem CID 19015331) has the molecular formula C30H47IN2O4 and a molecular weight of 626.62 g/mol. Its IUPAC name is 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide.

Molecular Properties

• Compound Name: 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
• PubChem CID: 19015331
• Molecular Formula: C30H47IN2O4
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.26
• IUPAC Name: 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2ccc[n+](CC)c2)c(OC)c1.[I-]
• InChI: InChI=1S/C30H46N2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-22-35-27-17-18-28(29(23-27)34-3)36-25-30(33)31-20-19-26-16-15-21-32(5-2)24-26;/h15-18,21,23-24H,4-14,19-20,22,25H2,1-3H3;1H
• InChIKey: XUTJDAFLCNCWJN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 60.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide?

The IUPAC name of 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide (CID 19015331) is 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide.

What is the SMILES notation for 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide?

The canonical SMILES for 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide is CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2ccc[n+](CC)c2)c(OC)c1.[I-].

What is the InChIKey of 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide?

The InChIKey is XUTJDAFLCNCWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-22-35-27-17-18-28(29(23-27)34-3)36-25-30(33)31-20-19-26-16-15-21-32(5-2)24-26;/h15-18,21,23-24H,4-14,19-20,22,25H2,1-3H3;1H.

What are the key properties of 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide?

2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide has a molecular weight of 626.62 g/mol, XLogP of 3.04, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide is sourced from PubChem (CID 19015331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).