[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide

C28H34INO4S2 — CID 169424032

About [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide

[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide (PubChem CID 169424032) has the molecular formula C28H34INO4S2 and a molecular weight of 639.62 g/mol. Its IUPAC name is [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide.

Molecular Properties

• Compound Name: [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
• PubChem CID: 169424032
• Molecular Formula: C28H34INO4S2
• Molecular Weight: 639.62 g/mol
• Exact Mass: 639.10
• IUPAC Name: [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
• SMILES: C[N+](C)(CCCOc1ccccc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.[I-]
• InChI: InChI=1S/C28H34NO4S2.HI/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)26-20-13-14-22(26)23(19-20)33-27(30)28(31,24-11-6-17-34-24)25-12-7-18-35-25;/h3-7,9-12,17-18,20,22-23,26,31H,8,13-16,19H2,1-2H3;1H/q+1;/p-1
• InChIKey: JCWOVADJFYFIFU-UHFFFAOYSA-M
• XLogP: 2.31
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	2.31
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide?

The IUPAC name of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide (CID 169424032) is [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide.

What is the SMILES notation for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide?

The canonical SMILES for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide is C[N+](C)(CCCOc1ccccc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.[I-].

What is the InChIKey of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide?

The InChIKey is JCWOVADJFYFIFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34NO4S2.HI/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)26-20-13-14-22(26)23(19-20)33-27(30)28(31,24-11-6-17-34-24)25-12-7-18-35-25;/h3-7,9-12,17-18,20,22-23,26,31H,8,13-16,19H2,1-2H3;1H/q+1;/p-1.

What are the key properties of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide?

[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide has a molecular weight of 639.62 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide is sourced from PubChem (CID 169424032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).