4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

C32H28NO+ — CID 166044202

About 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (PubChem CID 166044202) has the molecular formula C32H28NO+ and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
• PubChem CID: 166044202
• Molecular Formula: C32H28NO+
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.22
• IUPAC Name: 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
• SMILES: [2H]C(C)(C)c1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3c5ccccc5ccc43)c2)cc1
• InChI: InChI=1S/C32H28NO/c1-20(2)22-10-12-23(13-11-22)25-17-18-33(4)29(19-25)30-21(3)9-15-28-27-16-14-24-7-5-6-8-26(24)31(27)34-32(28)30/h5-20H,1-4H3/q+1/i20D
• InChIKey: CEMRYMPKBDMKBH-YVHRXSIGSA-N
• XLogP: 8.33
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	8.33
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 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

The IUPAC name of 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (CID 166044202) is 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.

What is the SMILES notation for 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

The canonical SMILES for 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is [2H]C(C)(C)c1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3c5ccccc5ccc43)c2)cc1.

What is the InChIKey of 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

The InChIKey is CEMRYMPKBDMKBH-YVHRXSIGSA-N. The full InChI is InChI=1S/C32H28NO/c1-20(2)22-10-12-23(13-11-22)25-17-18-33(4)29(19-25)30-21(3)9-15-28-27-16-14-24-7-5-6-8-26(24)31(27)34-32(28)30/h5-20H,1-4H3/q+1/i20D.

What are the key properties of 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium has a molecular weight of 443.59 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is sourced from PubChem (CID 166044202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).