(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide

C16H19F17INO3 — CID 21149715

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide
SMILESC[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)F.[I-]
InChIInChI=1S/C16H19F17NO3.HI/c1-34(2-4-35,3-5-36)7-8(37)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h8,35-37H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyFLUXYIDFACKMRM-UHFFFAOYSA-M
MW723.20 g/mol
LogP1.18
Rot. Bonds14

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide (PubChem CID 21149715) has the molecular formula C16H19F17INO3 and a molecular weight of 723.20 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide
PubChem CID21149715
Molecular FormulaC16H19F17INO3
Molecular Weight723.20 g/mol
Exact Mass723.01
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide
SMILESC[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)F.[I-]
InChIInChI=1S/C16H19F17NO3.HI/c1-34(2-4-35,3-5-36)7-8(37)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h8,35-37H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyFLUXYIDFACKMRM-UHFFFAOYSA-M
XLogP1.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.20
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide with MolForge

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Related Compounds

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CID 3020019
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CID 45281167
[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]trimethylammonium iodide
CID 3018975
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl)trimethylammonium iodide
CID 3021911
1-[Di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol
CID 11488061
alpha-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-1-aziridineethanol
CID 11971315
2-(Perfluorooctyl)-2-hydroxy-N,N-Diethyl-N-methylethanaminium iodide
CID 13507557
Bis(2-hydroxyethyl)methyl(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)ammonium iodide
CID 21149711
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecan-1-yl)(bis(2-hydroxyethyl))methylammonium iodide
CID 21149713
Bis(2-hydroxyethyl)methyl[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]ammonium iodide
CID 21149800
[Bis(2-hydroxyethyl)][2-hydroxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-12-(trifluoromethyl)tridecan-1-yl]methylammonium iodide
CID 21149802

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide (CID 21149715) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-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)F.[I-].
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide?
The InChIKey is FLUXYIDFACKMRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19F17NO3.HI/c1-34(2-4-35,3-5-36)7-8(37)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h8,35-37H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide?
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide has a molecular weight of 723.20 g/mol, XLogP of 1.18, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium iodide is sourced from PubChem (CID 21149715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).