6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium

C31H28NO+ — CID 158897566

About 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium

6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium (PubChem CID 158897566) has the molecular formula C31H28NO+ and a molecular weight of 431.58 g/mol. Its IUPAC name is 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium
• PubChem CID: 158897566
• Molecular Formula: C31H28NO+
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.22
• IUPAC Name: 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium
• SMILES: [2H]C(C)(C)c1ccc2c(-c3c(C)c(C)cc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1
• InChI: InChI=1S/C31H28NO/c1-18(2)22-11-12-24-23(17-22)14-15-32(5)29(24)28-20(4)19(3)16-27-26-13-10-21-8-6-7-9-25(21)30(26)33-31(27)28/h6-18H,1-5H3/q+1/i18D
• InChIKey: YONHMERUTRRAAN-VAAKKRCDSA-N
• XLogP: 8.12
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	8.12
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 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium?

The IUPAC name of 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium (CID 158897566) is 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium.

What is the SMILES notation for 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium?

The canonical SMILES for 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium is [2H]C(C)(C)c1ccc2c(-c3c(C)c(C)cc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1.

What is the InChIKey of 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium?

The InChIKey is YONHMERUTRRAAN-VAAKKRCDSA-N. The full InChI is InChI=1S/C31H28NO/c1-18(2)22-11-12-24-23(17-22)14-15-32(5)29(24)28-20(4)19(3)16-27-26-13-10-21-8-6-7-9-25(21)30(26)33-31(27)28/h6-18H,1-5H3/q+1/i18D.

What are the key properties of 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium?

6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium has a molecular weight of 431.58 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 158897566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).