trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide

C14H16F15IN2O2 — CID 162396593

About trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide

trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide (PubChem CID 162396593) has the molecular formula C14H16F15IN2O2 and a molecular weight of 656.17 g/mol. Its IUPAC name is trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide.

Molecular Properties

• Compound Name: trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide
• PubChem CID: 162396593
• Molecular Formula: C14H16F15IN2O2
• Molecular Weight: 656.17 g/mol
• Exact Mass: 656.00
• IUPAC Name: trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide
• SMILES: C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F.[I-]
• InChI: InChI=1S/C14H15F15N2O2.HI/c1-31(2,3)6-4-5-30-7(32)8(15,16)9(17,18)10(19,20)14(28,29)33-11(21,12(22,23)24)13(25,26)27;/h4-6H2,1-3H3;1H
• InChIKey: UAEWNJQUKMOMLV-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.17
LogP ≤ 5	1.51
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide?

The IUPAC name of trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide (CID 162396593) is trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide.

What is the SMILES notation for trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide?

The canonical SMILES for trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide is C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F.[I-].

What is the InChIKey of trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide?

The InChIKey is UAEWNJQUKMOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F15N2O2.HI/c1-31(2,3)6-4-5-30-7(32)8(15,16)9(17,18)10(19,20)14(28,29)33-11(21,12(22,23)24)13(25,26)27;/h4-6H2,1-3H3;1H.

What are the key properties of trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide?

trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide has a molecular weight of 656.17 g/mol, XLogP of 1.51, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[[2,2,3,3,4,4,5,5-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentanoyl]amino]propyl]azanium iodide is sourced from PubChem (CID 162396593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).