[3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

C27H37F3N2O5S — CID 68743029

About [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

[3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68743029) has the molecular formula C27H37F3N2O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 68743029
• Molecular Formula: C27H37F3N2O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.24
• IUPAC Name: [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
• SMILES: CCCCCc1ccc(CCc2ccc(C(=O)NC(CC(=O)O)C[N+](C)(C)C)s2)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H36N2O3S.C2HF3O2/c1-5-6-7-8-19-9-11-20(12-10-19)13-14-22-15-16-23(31-22)25(30)26-21(17-24(28)29)18-27(2,3)4;3-2(4,5)1(6)7/h9-12,15-16,21H,5-8,13-14,17-18H2,1-4H3,(H-,26,28,29,30);(H,6,7)
• InChIKey: OPWQYCMCTAGGAU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 106.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 68743029) is [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is CCCCCc1ccc(CCc2ccc(C(=O)NC(CC(=O)O)C[N+](C)(C)C)s2)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is OPWQYCMCTAGGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S.C2HF3O2/c1-5-6-7-8-19-9-11-20(12-10-19)13-14-22-15-16-23(31-22)25(30)26-21(17-24(28)29)18-27(2,3)4;3-2(4,5)1(6)7/h9-12,15-16,21H,5-8,13-14,17-18H2,1-4H3,(H-,26,28,29,30);(H,6,7).

What are the key properties of [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?

[3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 558.66 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68743029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).