[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H32NO5S2+ — CID 67269117

About [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 67269117) has the molecular formula C27H32NO5S2+ and a molecular weight of 514.69 g/mol. Its IUPAC name is [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 67269117
• Molecular Formula: C27H32NO5S2+
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.17
• IUPAC Name: [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: O=C(OC1C[N+]2(CCCOc3ccccc3CO)CCC1CC2)C(O)(c1cccs1)c1cccs1
• InChI: InChI=1S/C27H32NO5S2/c29-19-21-6-1-2-7-22(21)32-15-5-12-28-13-10-20(11-14-28)23(18-28)33-26(30)27(31,24-8-3-16-34-24)25-9-4-17-35-25/h1-4,6-9,16-17,20,23,29,31H,5,10-15,18-19H2/q+1
• InChIKey: WHXAUMHCQPXBFW-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 67269117) is [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(OC1C[N+]2(CCCOc3ccccc3CO)CCC1CC2)C(O)(c1cccs1)c1cccs1.

What is the InChIKey of [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is WHXAUMHCQPXBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO5S2/c29-19-21-6-1-2-7-22(21)32-15-5-12-28-13-10-20(11-14-28)23(18-28)33-26(30)27(31,24-8-3-16-34-24)25-9-4-17-35-25/h1-4,6-9,16-17,20,23,29,31H,5,10-15,18-19H2/q+1.

What are the key properties of [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 514.69 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 67269117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).