3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate

C25H27N2O3S2+ — CID 87436589

About 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate

3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 87436589) has the molecular formula C25H27N2O3S2+ and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 87436589
• Molecular Formula: C25H27N2O3S2+
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: Cc1n(CCc2ccccc2)cc[n+]1CCCOC(=O)C(O)(c1cccs1)c1cccs1
• InChI: InChI=1S/C25H27N2O3S2/c1-20-26(15-16-27(20)14-12-21-8-3-2-4-9-21)13-7-17-30-24(28)25(29,22-10-5-18-31-22)23-11-6-19-32-23/h2-6,8-11,15-16,18-19,29H,7,12-14,17H2,1H3/q+1
• InChIKey: XTSOUCQQENFZKC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 87436589) is 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate is Cc1n(CCc2ccccc2)cc[n+]1CCCOC(=O)C(O)(c1cccs1)c1cccs1.

What is the InChIKey of 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is XTSOUCQQENFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O3S2/c1-20-26(15-16-27(20)14-12-21-8-3-2-4-9-21)13-7-17-30-24(28)25(29,22-10-5-18-31-22)23-11-6-19-32-23/h2-6,8-11,15-16,18-19,29H,7,12-14,17H2,1H3/q+1.

What are the key properties of 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate?

3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 467.64 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 87436589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).