bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide

C19H19F23INO3 — CID 21149802

About bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide

bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide (PubChem CID 21149802) has the molecular formula C19H19F23INO3 and a molecular weight of 873.22 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide.

Molecular Properties

• Compound Name: bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide
• PubChem CID: 21149802
• Molecular Formula: C19H19F23INO3
• Molecular Weight: 873.22 g/mol
• Exact Mass: 873.00
• IUPAC Name: bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide
• SMILES: C[N+](CCO)(CCO)CC(O)CC(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)(C(F)(F)F)C(F)(F)F.[I-]
• InChI: InChI=1S/C19H19F23NO3.HI/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42;/h8,44-46H,2-7H2,1H3;1H/q+1;/p-1
• InChIKey: ACIXJWKFKMGNIK-UHFFFAOYSA-M
• XLogP: 3.09
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	873.22
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide?

The IUPAC name of bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide (CID 21149802) is bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide.

What is the SMILES notation for bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide?

The canonical SMILES for bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide is C[N+](CCO)(CCO)CC(O)CC(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)(C(F)(F)F)C(F)(F)F.[I-].

What is the InChIKey of bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide?

The InChIKey is ACIXJWKFKMGNIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19F23NO3.HI/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42;/h8,44-46H,2-7H2,1H3;1H/q+1;/p-1.

What are the key properties of bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide?

bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide has a molecular weight of 873.22 g/mol, XLogP of 3.09, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium iodide is sourced from PubChem (CID 21149802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).