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

C35H49N2O3S+ — CID 19925387

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

2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19925387) has the molecular formula C35H49N2O3S+ and a molecular weight of 577.86 g/mol. Its IUPAC name is 2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19925387
• Molecular Formula: C35H49N2O3S+
• Molecular Weight: 577.86 g/mol
• Exact Mass: 577.35
• IUPAC Name: 2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)=O
• InChI: InChI=1S/C35H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-40-34-20-19-30(23-33(34)29(3)38)24-35(39)36-32-18-16-17-31(22-32)26-37-25-28(2)41-27-37/h16-20,22-23,25,27H,4-15,21,24,26H2,1-3H3/p+1
• InChIKey: UNGUCSSVPAVSTH-UHFFFAOYSA-O
• XLogP: 8.86
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.86
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19925387) is 2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)=O.

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

The InChIKey is UNGUCSSVPAVSTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-40-34-20-19-30(23-33(34)29(3)38)24-35(39)36-32-18-16-17-31(22-32)26-37-25-28(2)41-27-37/h16-20,22-23,25,27H,4-15,21,24,26H2,1-3H3/p+1.

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

2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 577.86 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-4-tetradecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19925387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).