Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate

C₁₆H₁₈NO₂+ — CID 18002468

About Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate

Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate (PubChem CID 18002468) has the molecular formula C₁₆H₁₈NO₂+ and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate.

Molecular Properties

• Compound Name: Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
• PubChem CID: 18002468
• Molecular Formula: C₁₆H₁₈NO₂+
• Molecular Weight: 256.32 g/mol
• Exact Mass: 256.13
• IUPAC Name: methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
• SMILES: COC(=O)c1ccc(-c2cc[n+](C(C)C)cc2)cc1
• InChI: InChI=1S/C16H18NO2/c1-12(2)17-10-8-14(9-11-17)13-4-6-15(7-5-13)16(18)19-3/h4-12H,1-3H3/q+1
• InChIKey: GBVCOORAOSHSIE-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.32
LogP ≤ 5	3.01
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 Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?

The IUPAC name of Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate (CID 18002468) is methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate.

What is the SMILES notation for Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?

The canonical SMILES for Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate is COC(=O)c1ccc(-c2cc[n+](C(C)C)cc2)cc1.

What is the InChIKey of Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?

The InChIKey is GBVCOORAOSHSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO2/c1-12(2)17-10-8-14(9-11-17)13-4-6-15(7-5-13)16(18)19-3/h4-12H,1-3H3/q+1.

What are the key properties of Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate?

Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate has a molecular weight of 256.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate is sourced from PubChem (CID 18002468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18002468 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.