2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

C30H40FN2O2S+ — CID 19923585

About 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (PubChem CID 19923585) has the molecular formula C30H40FN2O2S+ and a molecular weight of 511.73 g/mol. Its IUPAC name is 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• PubChem CID: 19923585
• Molecular Formula: C30H40FN2O2S+
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1cccc(-c2scc[n+]2C)c1
• InChI: InChI=1S/C30H39FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-20-35-29-24(15-14-18-27(29)31)23-28(34)32-26-17-13-16-25(22-26)30-33(2)19-21-36-30/h13-19,21-22H,3-12,20,23H2,1-2H3/p+1
• InChIKey: DBHAGNQXEPCROI-UHFFFAOYSA-O
• XLogP: 7.86
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	7.86
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 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The IUPAC name of 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (CID 19923585) is 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The canonical SMILES for 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is CCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1cccc(-c2scc[n+]2C)c1.

What is the InChIKey of 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The InChIKey is DBHAGNQXEPCROI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-20-35-29-24(15-14-18-27(29)31)23-28(34)32-26-17-13-16-25(22-26)30-33(2)19-21-36-30/h13-19,21-22H,3-12,20,23H2,1-2H3/p+1.

What are the key properties of 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide has a molecular weight of 511.73 g/mol, XLogP of 7.86, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 19923585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).