3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide

C15H16F17IN2O — CID 165364287

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide (PubChem CID 165364287) has the molecular formula C15H16F17IN2O and a molecular weight of 690.18 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide.

Molecular Properties

• Compound Name: 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide
• PubChem CID: 165364287
• Molecular Formula: C15H16F17IN2O
• Molecular Weight: 690.18 g/mol
• Exact Mass: 690.00
• IUPAC Name: 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide
• SMILES: C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
• InChI: InChI=1S/C15H15F17N2O.HI/c1-34(2,3)6-4-5-33-7(35)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32;/h4-6H2,1-3H3;1H
• InChIKey: DHZGUNGTQKSLQI-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.18
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide?

The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide (CID 165364287) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide.

What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide?

The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide is C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-].

What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide?

The InChIKey is DHZGUNGTQKSLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F17N2O.HI/c1-34(2,3)6-4-5-33-7(35)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32;/h4-6H2,1-3H3;1H.

What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide?

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide has a molecular weight of 690.18 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide is sourced from PubChem (CID 165364287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).