6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium

C30H26NO+ — CID 140827935

About 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium

6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium (PubChem CID 140827935) has the molecular formula C30H26NO+ and a molecular weight of 417.55 g/mol. Its IUPAC name is 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
• PubChem CID: 140827935
• Molecular Formula: C30H26NO+
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.21
• IUPAC Name: 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
• SMILES: [2H]C(C)(C)c1ccc2c(-c3c(C)ccc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1
• InChI: InChI=1S/C30H26NO/c1-18(2)21-11-13-23-22(17-21)15-16-31(4)28(23)27-19(3)9-12-26-25-14-10-20-7-5-6-8-24(20)29(25)32-30(26)27/h5-18H,1-4H3/q+1/i18D
• InChIKey: OOXJNNAQMAMPJI-VAAKKRCDSA-N
• XLogP: 7.82
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	7.82
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)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium?

The IUPAC name of 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium (CID 140827935) is 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium.

What is the SMILES notation for 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium?

The canonical SMILES for 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium is [2H]C(C)(C)c1ccc2c(-c3c(C)ccc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1.

What is the InChIKey of 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium?

The InChIKey is OOXJNNAQMAMPJI-VAAKKRCDSA-N. The full InChI is InChI=1S/C30H26NO/c1-18(2)21-11-13-23-22(17-21)15-16-31(4)28(23)27-19(3)9-12-26-25-14-10-20-7-5-6-8-24(20)29(25)32-30(26)27/h5-18H,1-4H3/q+1/i18D.

What are the key properties of 6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium?

6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium has a molecular weight of 417.55 g/mol, XLogP of 7.82, 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)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium is sourced from PubChem (CID 140827935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).