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

C33H46BrFN2O2S — CID 19924275

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

N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 19924275) has the molecular formula C33H46BrFN2O2S and a molecular weight of 633.71 g/mol. Its IUPAC name is N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19924275
• Molecular Formula: C33H46BrFN2O2S
• Molecular Weight: 633.71 g/mol
• Exact Mass: 632.24
• IUPAC Name: N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)cc1F.[Br-]
• InChI: InChI=1S/C33H46FN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-33-19-18-30(24-32(33)34)26-36(28(2)37)31-17-15-16-29(23-31)25-35-20-22-39-27-35;/h15-20,22-24,27H,3-14,21,25-26H2,1-2H3;1H/q+1;/p-1
• InChIKey: RJBFWIVJCOYFFS-UHFFFAOYSA-M
• XLogP: 5.86
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	5.86
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-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (CID 19924275) is N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

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

The canonical SMILES for N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)cc1F.[Br-].

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

The InChIKey is RJBFWIVJCOYFFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H46FN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-33-19-18-30(24-32(33)34)26-36(28(2)37)31-17-15-16-29(23-31)25-35-20-22-39-27-35;/h15-20,22-24,27H,3-14,21,25-26H2,1-2H3;1H/q+1;/p-1.

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

N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 633.71 g/mol, XLogP of 5.86, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19924275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).