5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C26H25FN+ — CID 140830033

About 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140830033) has the molecular formula C26H25FN+ and a molecular weight of 371.50 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 140830033
• Molecular Formula: C26H25FN+
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.20
• IUPAC Name: 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: [2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(F)ccc2c1
• InChI: InChI=1S/C26H25FN/c1-17(2)25-16-28(4)26(23-8-6-5-7-18(23)3)15-24(25)21-10-9-20-14-22(27)12-11-19(20)13-21/h5-17H,1-4H3/q+1/i17D
• InChIKey: IEEFYUUFBAYHQG-OKWSDYJOSA-N
• XLogP: 6.57
• TPSA: 3.88 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.50
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140830033) is 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2cc(F)ccc2c1.

What is the InChIKey of 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is IEEFYUUFBAYHQG-OKWSDYJOSA-N. The full InChI is InChI=1S/C26H25FN/c1-17(2)25-16-28(4)26(23-8-6-5-7-18(23)3)15-24(25)21-10-9-20-14-22(27)12-11-19(20)13-21/h5-17H,1-4H3/q+1/i17D.

What are the key properties of 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 371.50 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140830033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).