Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium

C₁₃H₂₉NO₃S — CID 171571169

About Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium

Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium (PubChem CID 171571169) has the molecular formula C₁₃H₂₉NO₃S and a molecular weight of 279.45 g/mol. Its IUPAC name is methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium.

Molecular Properties

• Compound Name: Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
• PubChem CID: 171571169
• Molecular Formula: C₁₃H₂₉NO₃S
• Molecular Weight: 279.45 g/mol
• Exact Mass: 279.19
• IUPAC Name: methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
• SMILES: CCCCC[NH+]1CCCC1CCC.CS(=O)(=O)[O-]
• InChI: InChI=1S/C12H25N.CH4O3S/c1-3-5-6-10-13-11-7-9-12(13)8-4-2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4)
• InChIKey: AQAOPHUXTDGZAN-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 61.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.45
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?

The IUPAC name of Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium (CID 171571169) is methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium.

What is the SMILES notation for Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?

The canonical SMILES for Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium is CCCCC[NH+]1CCCC1CCC.CS(=O)(=O)[O-].

What is the InChIKey of Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?

The InChIKey is AQAOPHUXTDGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CH4O3S/c1-3-5-6-10-13-11-7-9-12(13)8-4-2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4).

What are the key properties of Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium?

Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium has a molecular weight of 279.45 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium is sourced from PubChem (CID 171571169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171571169 — identifiers, structure, computed properties (public domain)

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