1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium

C29H25F5NO+ — CID 153464337

About 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium

1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium (PubChem CID 153464337) has the molecular formula C29H25F5NO+ and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
• PubChem CID: 153464337
• Molecular Formula: C29H25F5NO+
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.19
• IUPAC Name: 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
• SMILES: Cc1cc2c(oc3cc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1C
• InChI: InChI=1S/C29H25F5NO/c1-15-10-21-25-22(31)12-19(30)13-23(25)36-27(21)24(16(15)2)26-20-7-6-17(11-18(20)8-9-35(26)5)14-28(3,4)29(32,33)34/h6-13H,14H2,1-5H3/q+1
• InChIKey: QSBLEPOPCZTTAV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?

The IUPAC name of 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium (CID 153464337) is 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium.

What is the SMILES notation for 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?

The canonical SMILES for 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium is Cc1cc2c(oc3cc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1C.

What is the InChIKey of 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?

The InChIKey is QSBLEPOPCZTTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5NO/c1-15-10-21-25-22(31)12-19(30)13-23(25)36-27(21)24(16(15)2)26-20-7-6-17(11-18(20)8-9-35(26)5)14-28(3,4)29(32,33)34/h6-13H,14H2,1-5H3/q+1.

What are the key properties of 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?

1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium has a molecular weight of 498.52 g/mol, XLogP of 8.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7,9-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 153464337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).