1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate

C₂₅H₄₁NO₄S — CID 139204571

About 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate

1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate (PubChem CID 139204571) has the molecular formula C₂₅H₄₁NO₄S and a molecular weight of 451.67 g/mol. Its IUPAC name is 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate.

Molecular Properties

• Compound Name: 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate
• PubChem CID: 139204571
• Molecular Formula: C₂₅H₄₁NO₄S
• Molecular Weight: 451.67 g/mol
• Exact Mass: 451.28
• IUPAC Name: 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate
• SMILES: CCCCCCCCCCCCCCS(=O)(=O)[O-].O.c1ccc(-[n+]2ccccc2)cc1
• InChI: InChI=1S/C14H30O3S.C11H10N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-14H2,1H3,(H,15,16,17);1-10H;1H2/q;+1;/p-1
• InChIKey: IBLUBHVZFYQZEU-UHFFFAOYSA-M
• XLogP: 5.37
• TPSA: 92.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?

The IUPAC name of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate (CID 139204571) is 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate.

What is the SMILES notation for 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?

The canonical SMILES for 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate is CCCCCCCCCCCCCCS(=O)(=O)[O-].O.c1ccc(-[n+]2ccccc2)cc1.

What is the InChIKey of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?

The InChIKey is IBLUBHVZFYQZEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O3S.C11H10N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-14H2,1H3,(H,15,16,17);1-10H;1H2/q;+1;/p-1.

What are the key properties of 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate?

1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate has a molecular weight of 451.67 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate is sourced from PubChem (CID 139204571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139204571 — identifiers, structure, computed properties (public domain)

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