3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

C27H32BF2N4O4S+ — CID 59523489

About 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (PubChem CID 59523489) has the molecular formula C27H32BF2N4O4S+ and a molecular weight of 557.45 g/mol. Its IUPAC name is 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
• PubChem CID: 59523489
• Molecular Formula: C27H32BF2N4O4S+
• Molecular Weight: 557.45 g/mol
• Exact Mass: 557.22
• IUPAC Name: 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
• SMILES: Cc1cc(CCC(=O)ON2C(=O)CCC2=O)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C27H32BF2N4O4S/c1-18-15-20(9-12-27(37)38-33-25(35)10-11-26(33)36)31-21(18)17-22-19(7-5-13-34(2,3)4)16-23(24-8-6-14-39-24)32(22)28(31,29)30/h6,8,14-17H,5,7,9-13H2,1-4H3/q+1
• InChIKey: DZIHJBIOTLJNIP-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 71.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

The IUPAC name of 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (CID 59523489) is 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is Cc1cc(CCC(=O)ON2C(=O)CCC2=O)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F.

What is the InChIKey of 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

The InChIKey is DZIHJBIOTLJNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BF2N4O4S/c1-18-15-20(9-12-27(37)38-33-25(35)10-11-26(33)36)31-21(18)17-22-19(7-5-13-34(2,3)4)16-23(24-8-6-14-39-24)32(22)28(31,29)30/h6,8,14-17H,5,7,9-13H2,1-4H3/q+1.

What are the key properties of 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium has a molecular weight of 557.45 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is sourced from PubChem (CID 59523489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).