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

C33H46FN2O2S+ — CID 19923072

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

2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19923072) has the molecular formula C33H46FN2O2S+ and a molecular weight of 553.81 g/mol. Its IUPAC name is 2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19923072
• Molecular Formula: C33H46FN2O2S+
• Molecular Weight: 553.81 g/mol
• Exact Mass: 553.33
• IUPAC Name: 2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1ccccc1C[n+]1ccsc1C
• InChI: InChI=1S/C33H45FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-38-33-28(19-17-20-30(33)34)25-32(37)35-31-21-15-14-18-29(31)26-36-22-24-39-27(36)2/h14-15,17-22,24H,3-13,16,23,25-26H2,1-2H3/p+1
• InChIKey: QLYKPXDLZAVGRK-UHFFFAOYSA-O
• XLogP: 8.79
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	8.79
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-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19923072) is 2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1ccccc1C[n+]1ccsc1C.

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

The InChIKey is QLYKPXDLZAVGRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-38-33-28(19-17-20-30(33)34)25-32(37)35-31-21-15-14-18-29(31)26-36-22-24-39-27(36)2/h14-15,17-22,24H,3-13,16,23,25-26H2,1-2H3/p+1.

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

2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 553.81 g/mol, XLogP of 8.79, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19923072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).