2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide

C31H48ClN2O3+ — CID 19015323

About 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide

2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide (PubChem CID 19015323) has the molecular formula C31H48ClN2O3+ and a molecular weight of 532.19 g/mol. Its IUPAC name is 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide
• PubChem CID: 19015323
• Molecular Formula: C31H48ClN2O3+
• Molecular Weight: 532.19 g/mol
• Exact Mass: 531.33
• IUPAC Name: 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CC)cc2)cc1Cl
• InChI: InChI=1S/C31H47ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-24-36-30-17-16-28(25-29(30)32)37-26-31(35)33-21-18-27-19-22-34(4-2)23-20-27/h16-17,19-20,22-23,25H,3-15,18,21,24,26H2,1-2H3/p+1
• InChIKey: BWQBZLKGHKJMPZ-UHFFFAOYSA-O
• XLogP: 7.47
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.19
LogP ≤ 5	7.47
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide?

The IUPAC name of 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide (CID 19015323) is 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide.

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

The canonical SMILES for 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CC)cc2)cc1Cl.

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

The InChIKey is BWQBZLKGHKJMPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H47ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-24-36-30-17-16-28(25-29(30)32)37-26-31(35)33-21-18-27-19-22-34(4-2)23-20-27/h16-17,19-20,22-23,25H,3-15,18,21,24,26H2,1-2H3/p+1.

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

2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide has a molecular weight of 532.19 g/mol, XLogP of 7.47, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide is sourced from PubChem (CID 19015323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).