2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

C35H49N2O4S+ — CID 54422847

About 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 54422847) has the molecular formula C35H49N2O4S+ and a molecular weight of 593.85 g/mol. Its IUPAC name is 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 54422847
• Molecular Formula: C35H49N2O4S+
• Molecular Weight: 593.85 g/mol
• Exact Mass: 593.34
• IUPAC Name: 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccc(C[n+]3cscc3C)cc2)cc1C(C)=O
• InChI: InChI=1S/C35H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-34-21-20-32(23-33(34)29(3)38)41-25-35(39)36-31-18-16-30(17-19-31)24-37-27-42-26-28(37)2/h16-21,23,26-27H,4-15,22,24-25H2,1-3H3/p+1
• InChIKey: WBZYNFQTPYUELB-UHFFFAOYSA-O
• XLogP: 8.69
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.85
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 54422847) is 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccc(C[n+]3cscc3C)cc2)cc1C(C)=O.

What is the InChIKey of 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The InChIKey is WBZYNFQTPYUELB-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-34-21-20-32(23-33(34)29(3)38)41-25-35(39)36-31-18-16-30(17-19-31)24-37-27-42-26-28(37)2/h16-21,23,26-27H,4-15,22,24-25H2,1-3H3/p+1.

What are the key properties of 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 593.85 g/mol, XLogP of 8.69, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-4-tetradecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 54422847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).