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

C35H48BrFN2O2 — CID 19924571

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

N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 19924571) has the molecular formula C35H48BrFN2O2 and a molecular weight of 627.68 g/mol. Its IUPAC name is N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19924571
• Molecular Formula: C35H48BrFN2O2
• Molecular Weight: 627.68 g/mol
• Exact Mass: 626.29
• IUPAC Name: N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(Cc3ccc[nH+]c3)c2)cc1F.[Br-]
• InChI: InChI=1S/C35H47FN2O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-40-35-21-20-32(26-34(35)36)28-38(29(2)39)33-19-15-17-30(25-33)24-31-18-16-22-37-27-31;/h15-22,25-27H,3-14,23-24,28H2,1-2H3;1H
• InChIKey: LQLUGVNKYQCVRF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 43.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide (CID 19924571) is N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide.

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

The canonical SMILES for N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(Cc3ccc[nH+]c3)c2)cc1F.[Br-].

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

The InChIKey is LQLUGVNKYQCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN2O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-40-35-21-20-32(26-34(35)36)28-38(29(2)39)33-19-15-17-30(25-33)24-31-18-16-22-37-27-31;/h15-22,25-27H,3-14,23-24,28H2,1-2H3;1H.

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

N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 627.68 g/mol, XLogP of 5.87, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(pyridin-1-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19924571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).