2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate

C₂₁H₃₆F₃NO₃S — CID 122181612

About 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate

2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 122181612) has the molecular formula C₂₁H₃₆F₃NO₃S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate
• PubChem CID: 122181612
• Molecular Formula: C₂₁H₃₆F₃NO₃S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.24
• IUPAC Name: 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate
• SMILES: CCCCCCCc1cccc(CCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C20H36N.CHF3O3S/c1-4-6-8-10-12-15-19-17-14-18-20(21(19)3)16-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h14,17-18H,4-13,15-16H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: KMPCZLNFQMLYBG-UHFFFAOYSA-M
• XLogP: 5.59
• TPSA: 61.08 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	5.59
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?

The IUPAC name of 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate (CID 122181612) is 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate.

What is the SMILES notation for 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?

The canonical SMILES for 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate is CCCCCCCc1cccc(CCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?

The InChIKey is KMPCZLNFQMLYBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N.CHF3O3S/c1-4-6-8-10-12-15-19-17-14-18-20(21(19)3)16-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h14,17-18H,4-13,15-16H2,1-3H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?

2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 439.58 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122181612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122181612 — identifiers, structure, computed properties (public domain)

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