1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide

C16H19F17INO3 — CID 3022250

IUPAC1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide
SMILESOCCC(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)F.[I-]
InChIInChI=1S/C16H18F17NO3.HI/c17-9(18,5-8(37)6-34-7(1-3-35)2-4-36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h7-8,34-37H,1-6H2;1H
InChIKeyXDGNTYUCRCVULF-UHFFFAOYSA-N
MW723.20 g/mol
LogP0.45
Rot. Bonds15

About 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide

1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide (PubChem CID 3022250) has the molecular formula C16H19F17INO3 and a molecular weight of 723.20 g/mol. Its IUPAC name is 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide.

Molecular Properties

Compound Name1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide
PubChem CID3022250
Molecular FormulaC16H19F17INO3
Molecular Weight723.20 g/mol
Exact Mass723.01
IUPAC Name1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide
SMILESOCCC(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)F.[I-]
InChIInChI=1S/C16H18F17NO3.HI/c17-9(18,5-8(37)6-34-7(1-3-35)2-4-36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h7-8,34-37H,1-6H2;1H
InChIKeyXDGNTYUCRCVULF-UHFFFAOYSA-N
XLogP0.45
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.20
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
CID 70688117
1-[(Butan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol
CID 138396357
11,11-Difluoro-2-(methylamino)octadecane-3,5-diol
CID 71544621
1,1-Difluoro-2-(methylamino)octadecane-3,5-diol
CID 89478631
(2S,3S,5S)-9,9-difluoro-2-(methylamino)octadecane-3,5-diol
CID 89480311
(3S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
CID 117644545
(2S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
CID 117644547
6,6,7,7,8,8,9,9-Octafluoro-1-(methylamino)hexadecan-2-ol
CID 121403474
1,5-Dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium iodide
CID 3022246
3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoro-2-hydroxypentadecyl)amino]pentane-1,5-diol
CID 3022247
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide
CID 3022248
2-[[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecyl)amino]methyl]butane-1,4-diol
CID 3022249

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide?
The IUPAC name of 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide (CID 3022250) is 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide.
What is the SMILES notation for 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide?
The canonical SMILES for 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)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)F.[I-].
What is the InChIKey of 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide?
The InChIKey is XDGNTYUCRCVULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F17NO3.HI/c17-9(18,5-8(37)6-34-7(1-3-35)2-4-36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h7-8,34-37H,1-6H2;1H.
What are the key properties of 1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide?
1,5-dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide has a molecular weight of 723.20 g/mol, XLogP of 0.45, 15 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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide is sourced from PubChem (CID 3022250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).