1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium

C23H19N2O+ — CID 140827885

About 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium

1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium (PubChem CID 140827885) has the molecular formula C23H19N2O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium
• PubChem CID: 140827885
• Molecular Formula: C23H19N2O+
• Molecular Weight: 342.44 g/mol
• Exact Mass: 342.17
• IUPAC Name: 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3c4ccccc4ccc3c12
• InChI: InChI=1S/C23H19N2O/c1-14-13-15(2)21(19-9-6-12-24-25(19)3)23-20(14)18-11-10-16-7-4-5-8-17(16)22(18)26-23/h4-13H,1-3H3/q+1/i1D3
• InChIKey: FBLLMUMZJXZIGE-FIBGUPNXSA-N
• XLogP: 5.24
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium?

The IUPAC name of 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium (CID 140827885) is 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium.

What is the SMILES notation for 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium?

The canonical SMILES for 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3c4ccccc4ccc3c12.

What is the InChIKey of 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium?

The InChIKey is FBLLMUMZJXZIGE-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H19N2O/c1-14-13-15(2)21(19-9-6-12-24-25(19)3)23-20(14)18-11-10-16-7-4-5-8-17(16)22(18)26-23/h4-13H,1-3H3/q+1/i1D3.

What are the key properties of 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium?

1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium has a molecular weight of 342.44 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium is sourced from PubChem (CID 140827885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).