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

C33H46BrFN2O3S — CID 19925252

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

2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19925252) has the molecular formula C33H46BrFN2O3S and a molecular weight of 649.71 g/mol. Its IUPAC name is 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19925252
• Molecular Formula: C33H46BrFN2O3S
• Molecular Weight: 649.71 g/mol
• Exact Mass: 648.24
• IUPAC Name: 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccc(C[n+]3ccsc3C)cc2)cc1F.[Br-]
• InChI: InChI=1S/C33H45FN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-32-20-19-30(24-31(32)34)39-26-33(37)35-29-17-15-28(16-18-29)25-36-21-23-40-27(36)2;/h15-21,23-24H,3-14,22,25-26H2,1-2H3;1H
• InChIKey: WDUHXNKKJFSKIU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	5.63
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-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19925252) is 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

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

The canonical SMILES for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccc(C[n+]3ccsc3C)cc2)cc1F.[Br-].

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

The InChIKey is WDUHXNKKJFSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-32-20-19-30(24-31(32)34)39-26-33(37)35-29-17-15-28(16-18-29)25-36-21-23-40-27(36)2;/h15-21,23-24H,3-14,22,25-26H2,1-2H3;1H.

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

2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 649.71 g/mol, XLogP of 5.63, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19925252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).