2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide

C33H47N2O4S+ — CID 19923487

About 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide

2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (PubChem CID 19923487) has the molecular formula C33H47N2O4S+ and a molecular weight of 567.82 g/mol. Its IUPAC name is 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• PubChem CID: 19923487
• Molecular Formula: C33H47N2O4S+
• Molecular Weight: 567.82 g/mol
• Exact Mass: 567.33
• IUPAC Name: 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(OC)ccc1OCC(=O)Nc1ccccc1C[n+]1ccsc1
• InChI: InChI=1S/C33H46N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-32-24-29(37-2)19-20-31(32)39-26-33(36)34-30-18-15-14-17-28(30)25-35-21-23-40-27-35/h14-15,17-21,23-24,27H,3-13,16,22,25-26H2,1-2H3/p+1
• InChIKey: GDNJDCAUQSNBQX-UHFFFAOYSA-O
• XLogP: 8.19
• TPSA: 60.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.82
LogP ≤ 5	8.19
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-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (CID 19923487) is 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

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

The canonical SMILES for 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(OC)ccc1OCC(=O)Nc1ccccc1C[n+]1ccsc1.

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

The InChIKey is GDNJDCAUQSNBQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H46N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-32-24-29(37-2)19-20-31(32)39-26-33(36)34-30-18-15-14-17-28(30)25-35-21-23-40-27-35/h14-15,17-21,23-24,27H,3-13,16,22,25-26H2,1-2H3/p+1.

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

2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide has a molecular weight of 567.82 g/mol, XLogP of 8.19, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-tetradecoxyphenoxy)-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19923487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).