QaPFSMb n=6

C₁₃H₁₈F₁₃N₂O₂S+ — CID 139595344

About QaPFSMb n=6

QaPFSMb n=6 (PubChem CID 139595344) has the molecular formula C₁₃H₁₈F₁₃N₂O₂S+ and a molecular weight of 513.34 g/mol. Its IUPAC name is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium.

Molecular Properties

• Compound Name: QaPFSMb n=6
• PubChem CID: 139595344
• Molecular Formula: C₁₃H₁₈F₁₃N₂O₂S+
• Molecular Weight: 513.34 g/mol
• Exact Mass: 513.09
• IUPAC Name: trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
• SMILES: CN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H18F13N2O2S/c1-27(6-5-7-28(2,3)4)31(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h5-7H2,1-4H3/q+1
• InChIKey: HYAHDHHGDLTMOV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of QaPFSMb n=6?

The IUPAC name of QaPFSMb n=6 (CID 139595344) is trimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium.

What is the SMILES notation for QaPFSMb n=6?

The canonical SMILES for QaPFSMb n=6 is CN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of QaPFSMb n=6?

The InChIKey is HYAHDHHGDLTMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F13N2O2S/c1-27(6-5-7-28(2,3)4)31(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h5-7H2,1-4H3/q+1.

What are the key properties of QaPFSMb n=6?

QaPFSMb n=6 has a molecular weight of 513.34 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for QaPFSMb n=6 is sourced from PubChem (CID 139595344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139595344 — identifiers, structure, computed properties (public domain)

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