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

C36H53N2O3S+ — CID 19924417

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

2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (PubChem CID 19924417) has the molecular formula C36H53N2O3S+ and a molecular weight of 593.90 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• PubChem CID: 19924417
• Molecular Formula: C36H53N2O3S+
• Molecular Weight: 593.90 g/mol
• Exact Mass: 593.38
• IUPAC Name: 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(OCC(=O)Nc2ccc(C[n+]3ccsc3)cc2)ccc1C(C)(C)C
• InChI: InChI=1S/C36H52N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-40-34-26-32(21-22-33(34)36(2,3)4)41-28-35(39)37-31-19-17-30(18-20-31)27-38-23-25-42-29-38/h17-23,25-26,29H,5-16,24,27-28H2,1-4H3/p+1
• InChIKey: HXFZMWMBGMGPSI-UHFFFAOYSA-O
• XLogP: 9.48
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.90
LogP ≤ 5	9.48
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-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (CID 19924417) is 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

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

The canonical SMILES for 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(OCC(=O)Nc2ccc(C[n+]3ccsc3)cc2)ccc1C(C)(C)C.

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

The InChIKey is HXFZMWMBGMGPSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-40-34-26-32(21-22-33(34)36(2,3)4)41-28-35(39)37-31-19-17-30(18-20-31)27-38-23-25-42-29-38/h17-23,25-26,29H,5-16,24,27-28H2,1-4H3/p+1.

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

2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide has a molecular weight of 593.90 g/mol, XLogP of 9.48, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19924417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).