2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

C32H44FN2O2S+ — CID 19924039

About 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (PubChem CID 19924039) has the molecular formula C32H44FN2O2S+ and a molecular weight of 539.78 g/mol. Its IUPAC name is 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• PubChem CID: 19924039
• Molecular Formula: C32H44FN2O2S+
• Molecular Weight: 539.78 g/mol
• Exact Mass: 539.31
• IUPAC Name: 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(-c3scc[n+]3C)c2)cc1F
• InChI: InChI=1S/C32H43FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-30-19-18-26(23-29(30)33)24-31(36)34-28-17-15-16-27(25-28)32-35(2)20-22-38-32/h15-20,22-23,25H,3-14,21,24H2,1-2H3/p+1
• InChIKey: KUBQWYJIJFSICR-UHFFFAOYSA-O
• XLogP: 8.64
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.78
LogP ≤ 5	8.64
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The IUPAC name of 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (CID 19924039) is 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The canonical SMILES for 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(-c3scc[n+]3C)c2)cc1F.

What is the InChIKey of 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The InChIKey is KUBQWYJIJFSICR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-30-19-18-26(23-29(30)33)24-31(36)34-28-17-15-16-27(25-28)32-35(2)20-22-38-32/h15-20,22-23,25H,3-14,21,24H2,1-2H3/p+1.

What are the key properties of 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide has a molecular weight of 539.78 g/mol, XLogP of 8.64, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 19924039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).