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

C38H57BrN2O2S — CID 19924446

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

N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 19924446) has the molecular formula C38H57BrN2O2S and a molecular weight of 685.86 g/mol. Its IUPAC name is N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19924446
• Molecular Formula: C38H57BrN2O2S
• Molecular Weight: 685.86 g/mol
• Exact Mass: 684.33
• IUPAC Name: N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)cc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C38H57N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-26-42-37-22-21-33(29-36(37)38(3,4)5)23-24-40(32(2)41)35-20-18-19-34(28-35)30-39-25-27-43-31-39;/h18-22,25,27-29,31H,6-17,23-24,26,30H2,1-5H3;1H/q+1;/p-1
• InChIKey: KWUGCXSHADDTOW-UHFFFAOYSA-M
• XLogP: 7.06
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (CID 19924446) is N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

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

The canonical SMILES for N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)cc1C(C)(C)C.[Br-].

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

The InChIKey is KWUGCXSHADDTOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H57N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-26-42-37-22-21-33(29-36(37)38(3,4)5)23-24-40(32(2)41)35-20-18-19-34(28-35)30-39-25-27-43-31-39;/h18-22,25,27-29,31H,6-17,23-24,26,30H2,1-5H3;1H/q+1;/p-1.

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

N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 685.86 g/mol, XLogP of 7.06, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-tert-butyl-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19924446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).