# 8-(5-Bromo-4-hexylthiophen-2-yl)-4-methyl-2,6-dioxohexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide

**CAS:** 1416241-98-9  
**PubChem CID:** [139044685](https://pubchem.ncbi.nlm.nih.gov/compound/139044685)  
**Molecular formula:** C15H21BBrNO4S  
**Molar mass:** 402.1 g/mol  
**IUPAC:** 1-(5-bromo-4-hexylthiophen-2-yl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione  
**SMILES:** `[B-]12([N+](CC(=O)O1)(CC(=O)O2)C)C3=CC(=C(S3)Br)CCCCCC`  
**InChIKey:** `LUTGFBKAKLMBHD-UHFFFAOYSA-N`  
**InChI:** `InChI=1S/C15H21BBrNO4S/c1-3-4-5-6-7-11-8-12(23-15(11)17)16-18(2,9-13(19)21-16)10-14(20)22-16/h8H,3-7,9-10H2,1-2H3`  

## Physicochemical properties

| Parameter | Value |
|---|---|
| PSA | 80.8 Ų |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 6 |
| Heavy atoms | 23 |

## 3D structure

The molecule contains 44 atoms connected by 46 chemical bonds. Interactive 3D model available at: https://molgod.org/molecule/1416241-98-9/

## Synonyms

- 1416241-98-9
- 1-(5-bromo-4-hexyl-2-thienyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
- C15H21BBrNO4S
- MFCD34601948
- BS-47611

## Data sources

- [PubChem CID 139044685](https://pubchem.ncbi.nlm.nih.gov/compound/139044685)
- [NIST WebBook](https://webbook.nist.gov/cgi/cbook.cgi?ID=1416241-98-9)
- [ChEMBL](https://www.ebi.ac.uk/chembl/g/#search_results/all/query=1416241-98-9)

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- Canonical: https://molgod.org/molecule/1416241-98-9/

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**How to cite:** MolGod.org. "8-(5-Bromo-4-hexylthiophen-2-yl)-4-methyl-2,6-dioxohexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide (CAS 1416241-98-9)." Last modified 2026-10-17. https://molgod.org/molecule/1416241-98-9/ — for a chemical fact, cite its primary source (PubChem CID 139044685); for a 3D model file, cite its MolGod ID, the variant and the SHA-256 from its licence record.

*Last updated: 2026-10-17 · Generator: MOL-GOD v3.12.33*