2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide

C33H53N2O4+ — CID 19016209

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

2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide (PubChem CID 19016209) has the molecular formula C33H53N2O4+ and a molecular weight of 541.80 g/mol. Its IUPAC name is 2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
• PubChem CID: 19016209
• Molecular Formula: C33H53N2O4+
• Molecular Weight: 541.80 g/mol
• Exact Mass: 541.40
• IUPAC Name: 2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cccc[n+]2CCC)cc1OC
• InChI: InChI=1S/C33H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-18-26-38-31-21-20-30(27-32(31)37-3)39-28-33(36)34-23-22-29-19-16-17-25-35(29)24-5-2/h16-17,19-21,25,27H,4-15,18,22-24,26,28H2,1-3H3/p+1
• InChIKey: UWMPSIRJBVOASL-UHFFFAOYSA-O
• XLogP: 7.21
• TPSA: 60.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.80
LogP ≤ 5	7.21
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide (CID 19016209) is 2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide.

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

The canonical SMILES for 2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cccc[n+]2CCC)cc1OC.

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

The InChIKey is UWMPSIRJBVOASL-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-18-26-38-31-21-20-30(27-32(31)37-3)39-28-33(36)34-23-22-29-19-16-17-25-35(29)24-5-2/h16-17,19-21,25,27H,4-15,18,22-24,26,28H2,1-3H3/p+1.

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

2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide has a molecular weight of 541.80 g/mol, XLogP of 7.21, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide is sourced from PubChem (CID 19016209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).