trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide

C22H20F19IN2O2 — CID 138402798

About trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide

trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide (PubChem CID 138402798) has the molecular formula C22H20F19IN2O2 and a molecular weight of 832.28 g/mol. Its IUPAC name is trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide.

Molecular Properties

• Compound Name: trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide
• PubChem CID: 138402798
• Molecular Formula: C22H20F19IN2O2
• Molecular Weight: 832.28 g/mol
• Exact Mass: 832.03
• IUPAC Name: trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide
• SMILES: C[N+](C)(C)CCCNC(=O)c1ccc(OC(F)(F)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)cc1.[I-]
• InChI: InChI=1S/C22H19F19N2O2.HI/c1-43(2,3)10-4-9-42-13(44)11-5-7-12(8-6-11)45-22(40,41)20(35,36)18(31,32)16(27,28)14(23,24)15(25,26)17(29,30)19(33,34)21(37,38)39;/h5-8H,4,9-10H2,1-3H3;1H
• InChIKey: FOTMZACPROQVJX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.28
LogP ≤ 5	4.50
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-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide?

The IUPAC name of trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide (CID 138402798) is trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide.

What is the SMILES notation for trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide?

The canonical SMILES for trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide is C[N+](C)(C)CCCNC(=O)c1ccc(OC(F)(F)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)cc1.[I-].

What is the InChIKey of trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide?

The InChIKey is FOTMZACPROQVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F19N2O2.HI/c1-43(2,3)10-4-9-42-13(44)11-5-7-12(8-6-11)45-22(40,41)20(35,36)18(31,32)16(27,28)14(23,24)15(25,26)17(29,30)19(33,34)21(37,38)39;/h5-8H,4,9-10H2,1-3H3;1H.

What are the key properties of trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide?

trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide has a molecular weight of 832.28 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium iodide is sourced from PubChem (CID 138402798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).