1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium

C25H22NO+ — CID 140827654

About 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140827654) has the molecular formula C25H22NO+ and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 140827654
• Molecular Formula: C25H22NO+
• Molecular Weight: 358.49 g/mol
• Exact Mass: 358.21
• IUPAC Name: 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4ccccc4cc23)[n+](C)c1
• InChI: InChI=1S/C25H22NO/c1-15-9-10-21(26(4)14-15)24-17(3)11-16(2)23-20-12-18-7-5-6-8-19(18)13-22(20)27-25(23)24/h5-14H,1-4H3/q+1/i1D3,2D3
• InChIKey: YRCWMRFLTKPIBC-WFGJKAKNSA-N
• XLogP: 6.16
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.49
LogP ≤ 5	6.16
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-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium (CID 140827654) is 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4ccccc4cc23)[n+](C)c1.

What is the InChIKey of 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is YRCWMRFLTKPIBC-WFGJKAKNSA-N. The full InChI is InChI=1S/C25H22NO/c1-15-9-10-21(26(4)14-15)24-17(3)11-16(2)23-20-12-18-7-5-6-8-19(18)13-22(20)27-25(23)24/h5-14H,1-4H3/q+1/i1D3,2D3.

What are the key properties of 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium?

1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 358.49 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140827654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).