butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide

C23H32INO3S2 — CID 169431381

About butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide

butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide (PubChem CID 169431381) has the molecular formula C23H32INO3S2 and a molecular weight of 561.55 g/mol. Its IUPAC name is butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide.

Molecular Properties

• Compound Name: butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
• PubChem CID: 169431381
• Molecular Formula: C23H32INO3S2
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.09
• IUPAC Name: butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
• SMILES: CCCC[N+](C)(C)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.[I-]
• InChI: InChI=1S/C23H32NO3S2.HI/c1-4-5-12-24(2,3)21-16-10-11-17(21)18(15-16)27-22(25)23(26,19-8-6-13-28-19)20-9-7-14-29-20;/h6-9,13-14,16-18,21,26H,4-5,10-12,15H2,1-3H3;1H/q+1;/p-1
• InChIKey: XZAGIGJAISUHRL-UHFFFAOYSA-M
• XLogP: 1.64
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide?

The IUPAC name of butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide (CID 169431381) is butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide.

What is the SMILES notation for butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide?

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

What is the InChIKey of butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide?

The InChIKey is XZAGIGJAISUHRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32NO3S2.HI/c1-4-5-12-24(2,3)21-16-10-11-17(21)18(15-16)27-22(25)23(26,19-8-6-13-28-19)20-9-7-14-29-20;/h6-9,13-14,16-18,21,26H,4-5,10-12,15H2,1-3H3;1H/q+1;/p-1.

What are the key properties of butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide?

butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide has a molecular weight of 561.55 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide is sourced from PubChem (CID 169431381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).