(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide

C18H19F21INO3 — CID 21149713

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide (PubChem CID 21149713) has the molecular formula C18H19F21INO3 and a molecular weight of 823.22 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide.

Molecular Properties

• Compound Name: (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide
• PubChem CID: 21149713
• Molecular Formula: C18H19F21INO3
• Molecular Weight: 823.22 g/mol
• Exact Mass: 823.01
• IUPAC Name: (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-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)(F)C(F)(F)F.[I-]
• InChI: InChI=1S/C18H19F21NO3.HI/c1-40(2-4-41,3-5-42)7-8(43)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39;/h8,41-43H,2-7H2,1H3;1H/q+1;/p-1
• InChIKey: MUAOZRGEITXUSH-UHFFFAOYSA-M
• XLogP: 2.45
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.22
LogP ≤ 5	2.45
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 (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide?

The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide (CID 21149713) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide.

What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide?

The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-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)(F)C(F)(F)F.[I-].

What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide?

The InChIKey is MUAOZRGEITXUSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19F21NO3.HI/c1-40(2-4-41,3-5-42)7-8(43)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39;/h8,41-43H,2-7H2,1H3;1H/q+1;/p-1.

What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide?

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide has a molecular weight of 823.22 g/mol, XLogP of 2.45, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide is sourced from PubChem (CID 21149713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).