2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide

C36H50BrFN2O2 — CID 19925372

About 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide

2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide (PubChem CID 19925372) has the molecular formula C36H50BrFN2O2 and a molecular weight of 641.71 g/mol. Its IUPAC name is 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19925372
• Molecular Formula: C36H50BrFN2O2
• Molecular Weight: 641.71 g/mol
• Exact Mass: 640.30
• IUPAC Name: 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1ccc(C[n+]2ccccc2)cc1.[Br-]
• InChI: InChI=1S/C36H49FN2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28-41-36-32(20-19-21-34(36)37)29-35(40)38-33-24-22-31(23-25-33)30-39-26-16-15-17-27-39;/h15-17,19-27H,2-14,18,28-30H2,1H3;1H
• InChIKey: KZFWPZFWCALBQZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide (CID 19925372) is 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide.

What is the SMILES notation for 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?

The canonical SMILES for 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1ccc(C[n+]2ccccc2)cc1.[Br-].

What is the InChIKey of 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?

The InChIKey is KZFWPZFWCALBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-28-41-36-32(20-19-21-34(36)37)29-35(40)38-33-24-22-31(23-25-33)30-39-26-16-15-17-27-39;/h15-17,19-27H,2-14,18,28-30H2,1H3;1H.

What are the key properties of 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide?

2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide has a molecular weight of 641.71 g/mol, XLogP of 6.21, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19925372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).