N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

C35H50BrFN2O2S — CID 19925358

About N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19925358) has the molecular formula C35H50BrFN2O2S and a molecular weight of 661.77 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19925358
• Molecular Formula: C35H50BrFN2O2S
• Molecular Weight: 661.77 g/mol
• Exact Mass: 660.28
• IUPAC Name: N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1F.[Br-]
• InChI: InChI=1S/C35H50FN2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-40-35-21-18-31(25-34(35)36)22-23-38(30(3)39)33-19-16-32(17-20-33)27-37-26-29(2)41-28-37;/h16-21,25-26,28H,4-15,22-24,27H2,1-3H3;1H/q+1;/p-1
• InChIKey: CRKKZJWQUIHAPK-UHFFFAOYSA-M
• XLogP: 6.21
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
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 N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19925358) is N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

What is the SMILES notation for N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The canonical SMILES for N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1F.[Br-].

What is the InChIKey of N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The InChIKey is CRKKZJWQUIHAPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H50FN2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-40-35-21-18-31(25-34(35)36)22-23-38(30(3)39)33-19-16-32(17-20-33)27-37-26-29(2)41-28-37;/h16-21,25-26,28H,4-15,22-24,27H2,1-3H3;1H/q+1;/p-1.

What are the key properties of N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 661.77 g/mol, XLogP of 6.21, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19925358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).