BZKYLFPVPWGLTP-UHFFFAOYSA-M

C₉H₁₀F₆N₂O₅S₂ — CID 118877769

About BZKYLFPVPWGLTP-UHFFFAOYSA-M

BZKYLFPVPWGLTP-UHFFFAOYSA-M (PubChem CID 118877769) has the molecular formula C₉H₁₀F₆N₂O₅S₂ and a molecular weight of 404.31 g/mol. Its IUPAC name is N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: BZKYLFPVPWGLTP-UHFFFAOYSA-M
• PubChem CID: 118877769
• Molecular Formula: C₉H₁₀F₆N₂O₅S₂
• Molecular Weight: 404.31 g/mol
• Exact Mass: 403.99
• IUPAC Name: N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate
• SMILES: CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C8H10F3N2O2S.CHF3O3S/c1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: BZKYLFPVPWGLTP-UHFFFAOYSA-M
• XLogP: 0.79
• TPSA: 98.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.31
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', '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 BZKYLFPVPWGLTP-UHFFFAOYSA-M?

The IUPAC name of BZKYLFPVPWGLTP-UHFFFAOYSA-M (CID 118877769) is N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate.

What is the SMILES notation for BZKYLFPVPWGLTP-UHFFFAOYSA-M?

The canonical SMILES for BZKYLFPVPWGLTP-UHFFFAOYSA-M is CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of BZKYLFPVPWGLTP-UHFFFAOYSA-M?

The InChIKey is BZKYLFPVPWGLTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10F3N2O2S.CHF3O3S/c1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of BZKYLFPVPWGLTP-UHFFFAOYSA-M?

BZKYLFPVPWGLTP-UHFFFAOYSA-M has a molecular weight of 404.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for BZKYLFPVPWGLTP-UHFFFAOYSA-M is sourced from PubChem (CID 118877769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118877769 — identifiers, structure, computed properties (public domain)

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