4-butyl-1-heptylpiperidin-1-ium;methanesulfonate

C₁₇H₃₇NO₃S — CID 171570444

About 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate

4-butyl-1-heptylpiperidin-1-ium;methanesulfonate (PubChem CID 171570444) has the molecular formula C₁₇H₃₇NO₃S and a molecular weight of 335.55 g/mol. Its IUPAC name is 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate.

Molecular Properties

• Compound Name: 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
• PubChem CID: 171570444
• Molecular Formula: C₁₇H₃₇NO₃S
• Molecular Weight: 335.55 g/mol
• Exact Mass: 335.25
• IUPAC Name: 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
• SMILES: CCCCCCC[NH+]1CCC(CCCC)CC1.CS(=O)(=O)[O-]
• InChI: InChI=1S/C16H33N.CH4O3S/c1-3-5-7-8-9-13-17-14-11-16(12-15-17)10-6-4-2;1-5(2,3)4/h16H,3-15H2,1-2H3;1H3,(H,2,3,4)
• InChIKey: CKUNVIYLBKNCDP-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 61.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.55
LogP ≤ 5	2.60
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 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate?

The IUPAC name of 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate (CID 171570444) is 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate.

What is the SMILES notation for 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate?

The canonical SMILES for 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate is CCCCCCC[NH+]1CCC(CCCC)CC1.CS(=O)(=O)[O-].

What is the InChIKey of 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate?

The InChIKey is CKUNVIYLBKNCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N.CH4O3S/c1-3-5-7-8-9-13-17-14-11-16(12-15-17)10-6-4-2;1-5(2,3)4/h16H,3-15H2,1-2H3;1H3,(H,2,3,4).

What are the key properties of 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate?

4-butyl-1-heptylpiperidin-1-ium;methanesulfonate has a molecular weight of 335.55 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-heptylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171570444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171570444 — identifiers, structure, computed properties (public domain)

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