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

C14H15F17INO — CID 3021911

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-trimethylazanium iodide
SMILESC[N+](C)(C)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/C14H15F17NO.HI/c1-32(2,3)5-6(33)4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31;/h6,33H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyJJQUHEQVLGAENB-UHFFFAOYSA-M
MW663.15 g/mol
LogP2.46
Rot. Bonds10

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

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-trimethylazanium iodide (PubChem CID 3021911) has the molecular formula C14H15F17INO and a molecular weight of 663.15 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)-trimethylazanium 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)-trimethylazanium iodide
PubChem CID3021911
Molecular FormulaC14H15F17INO
Molecular Weight663.15 g/mol
Exact Mass662.99
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-trimethylazanium iodide
SMILESC[N+](C)(C)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/C14H15F17NO.HI/c1-32(2,3)5-6(33)4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31;/h6,33H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyJJQUHEQVLGAENB-UHFFFAOYSA-M
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.15
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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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)-trimethylazanium 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)-trimethylazanium iodide (CID 3021911) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-trimethylazanium 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)-trimethylazanium 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)-trimethylazanium iodide is C[N+](C)(C)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)-trimethylazanium iodide?
The InChIKey is JJQUHEQVLGAENB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15F17NO.HI/c1-32(2,3)5-6(33)4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31;/h6,33H,4-5H2,1-3H3;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)-trimethylazanium iodide?
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-trimethylazanium iodide has a molecular weight of 663.15 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 1 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)-trimethylazanium iodide is sourced from PubChem (CID 3021911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).