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

C32H44BrFN2O2S — CID 19923681

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

3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (PubChem CID 19923681) has the molecular formula C32H44BrFN2O2S and a molecular weight of 619.69 g/mol. Its IUPAC name is 3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• PubChem CID: 19923681
• Molecular Formula: C32H44BrFN2O2S
• Molecular Weight: 619.69 g/mol
• Exact Mass: 618.23
• IUPAC Name: 3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3ccsc3C)cc2)cc1F.[Br-]
• InChI: InChI=1S/C32H43FN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-31-20-17-28(24-30(31)33)32(36)34-29-18-15-27(16-19-29)25-35-21-23-38-26(35)2;/h15-21,23-24H,3-14,22,25H2,1-2H3;1H
• InChIKey: XZEWNQNWLMGYAB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	5.87
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 3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

The IUPAC name of 3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (CID 19923681) is 3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

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

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

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

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

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

3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide has a molecular weight of 619.69 g/mol, XLogP of 5.87, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is sourced from PubChem (CID 19923681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).