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

C33H47N2O3S+ — CID 19923383

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

2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (PubChem CID 19923383) has the molecular formula C33H47N2O3S+ and a molecular weight of 551.82 g/mol. Its IUPAC name is 2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• PubChem CID: 19923383
• Molecular Formula: C33H47N2O3S+
• Molecular Weight: 551.82 g/mol
• Exact Mass: 551.33
• IUPAC Name: 2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(-c3scc[n+]3C)cc2)cc1OC
• InChI: InChI=1S/C33H46N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-38-30-21-16-27(25-31(30)37-3)26-32(36)34-29-19-17-28(18-20-29)33-35(2)22-24-39-33/h16-22,24-25H,4-15,23,26H2,1-3H3/p+1
• InChIKey: ZQGFYBIUXCMCAH-UHFFFAOYSA-O
• XLogP: 8.51
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.82
LogP ≤ 5	8.51
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-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The IUPAC name of 2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (CID 19923383) is 2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

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

The canonical SMILES for 2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(-c3scc[n+]3C)cc2)cc1OC.

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

The InChIKey is ZQGFYBIUXCMCAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H46N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-38-30-21-16-27(25-31(30)37-3)26-32(36)34-29-19-17-28(18-20-29)33-35(2)22-24-39-33/h16-22,24-25H,4-15,23,26H2,1-3H3/p+1.

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

2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide has a molecular weight of 551.82 g/mol, XLogP of 8.51, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 19923383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).