1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide

C19H19F23INO3 — CID 3023866

About 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide

1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide (PubChem CID 3023866) has the molecular formula C19H19F23INO3 and a molecular weight of 873.22 g/mol. Its IUPAC name is 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide.

Molecular Properties

• Compound Name: 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide
• PubChem CID: 3023866
• Molecular Formula: C19H19F23INO3
• Molecular Weight: 873.22 g/mol
• Exact Mass: 873.00
• IUPAC Name: 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide
• SMILES: OCCC(CO)[NH2+]CCC(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/C19H18F23NO3.HI/c20-9(21,5-8(46)1-3-43-7(6-45)2-4-44)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;/h7-8,43-46H,1-6H2;1H
• InChIKey: DBDVQOAVSVUHNS-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 77.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	873.22
LogP ≤ 5	2.35
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 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide?

The IUPAC name of 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide (CID 3023866) is 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide.

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

The canonical SMILES for 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide is OCCC(CO)[NH2+]CCC(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 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide?

The InChIKey is DBDVQOAVSVUHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F23NO3.HI/c20-9(21,5-8(46)1-3-43-7(6-45)2-4-44)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;/h7-8,43-46H,1-6H2;1H.

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

1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide has a molecular weight of 873.22 g/mol, XLogP of 2.35, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide is sourced from PubChem (CID 3023866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).