1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate

C26H32F3N3O4S — CID 68583620

About 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate

1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate (PubChem CID 68583620) has the molecular formula C26H32F3N3O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
• PubChem CID: 68583620
• Molecular Formula: C26H32F3N3O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.O=C1CCC(=O)N(CCCC[NH+]2CCN(CCc3cccs3)CC2)c2ccccc21
• InChI: InChI=1S/C24H31N3O2S.C2HF3O2/c28-23-9-10-24(29)27(22-8-2-1-7-21(22)23)13-4-3-12-25-15-17-26(18-16-25)14-11-20-6-5-19-30-20;3-2(4,5)1(6)7/h1-2,5-8,19H,3-4,9-18H2;(H,6,7)
• InChIKey: UOLIMRCZOYTZFE-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

The IUPAC name of 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate (CID 68583620) is 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1CCC(=O)N(CCCC[NH+]2CCN(CCc3cccs3)CC2)c2ccccc21.

What is the InChIKey of 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

The InChIKey is UOLIMRCZOYTZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.C2HF3O2/c28-23-9-10-24(29)27(22-8-2-1-7-21(22)23)13-4-3-12-25-15-17-26(18-16-25)14-11-20-6-5-19-30-20;3-2(4,5)1(6)7/h1-2,5-8,19H,3-4,9-18H2;(H,6,7).

What are the key properties of 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?

1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate has a molecular weight of 539.62 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 68583620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).