3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide

C15H16F18IN3O — CID 129185117

About 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide

3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide (PubChem CID 129185117) has the molecular formula C15H16F18IN3O and a molecular weight of 723.18 g/mol. Its IUPAC name is 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide.

Molecular Properties

• Compound Name: 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide
• PubChem CID: 129185117
• Molecular Formula: C15H16F18IN3O
• Molecular Weight: 723.18 g/mol
• Exact Mass: 723.01
• IUPAC Name: 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide
• SMILES: C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
• InChI: InChI=1S/C15H15F18N3O.HI/c1-36(2,3)6-4-5-34-7(37)8(16,17)13(28,29)35(14(30,31)9(18,19)11(22,23)24)15(32,33)10(20,21)12(25,26)27;/h4-6H2,1-3H3;1H
• InChIKey: LOBVKOFOJWRQDY-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.18
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide?

The IUPAC name of 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide (CID 129185117) is 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide.

What is the SMILES notation for 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide?

The canonical SMILES for 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide is C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.[I-].

What is the InChIKey of 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide?

The InChIKey is LOBVKOFOJWRQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F18N3O.HI/c1-36(2,3)6-4-5-34-7(37)8(16,17)13(28,29)35(14(30,31)9(18,19)11(22,23)24)15(32,33)10(20,21)12(25,26)27;/h4-6H2,1-3H3;1H.

What are the key properties of 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide?

3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide has a molecular weight of 723.18 g/mol, XLogP of 2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-2,2,3,3-tetrafluoropropanoyl]amino]propyl-trimethylazanium iodide is sourced from PubChem (CID 129185117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).