1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide

C21H19F27INO3 — CID 3023864

About 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide

1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide (PubChem CID 3023864) has the molecular formula C21H19F27INO3 and a molecular weight of 973.24 g/mol. Its IUPAC name is 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide.

Molecular Properties

• Compound Name: 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide
• PubChem CID: 3023864
• Molecular Formula: C21H19F27INO3
• Molecular Weight: 973.24 g/mol
• Exact Mass: 973.00
• IUPAC Name: 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide
• SMILES: OCCC(CCO)[NH2+]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)C(F)(C(F)(F)F)C(F)(F)F.[I-]
• InChI: InChI=1S/C21H18F27NO3.HI/c22-9(23,5-8(52)6-49-7(1-3-50)2-4-51)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48;/h7-8,49-52H,1-6H2;1H
• InChIKey: AWZODIAPIQIGHT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 77.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	973.24
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide?

The IUPAC name of 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide (CID 3023864) is 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide.

What is the SMILES notation for 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide?

The canonical SMILES for 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide is OCCC(CCO)[NH2+]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)C(F)(C(F)(F)F)C(F)(F)F.[I-].

What is the InChIKey of 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide?

The InChIKey is AWZODIAPIQIGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F27NO3.HI/c22-9(23,5-8(52)6-49-7(1-3-50)2-4-51)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48;/h7-8,49-52H,1-6H2;1H.

What are the key properties of 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide?

1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide has a molecular weight of 973.24 g/mol, XLogP of 3.62, 19 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium iodide is sourced from PubChem (CID 3023864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).