[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide

C15H23FINO — CID 9670

IUPAC[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide
SMILESC=CCC(O)(CC[N+](C)(C)C)c1ccc(F)cc1.[I-]
InChIInChI=1S/C15H23FNO.HI/c1-5-10-15(18,11-12-17(2,3)4)13-6-8-14(16)9-7-13;/h5-9,18H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyAGGMUSOQGFMDNH-UHFFFAOYSA-M
MW379.26 g/mol
LogP-0.31
Rot. Bonds6

About [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide

[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide (PubChem CID 9670) has the molecular formula C15H23FINO and a molecular weight of 379.26 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide
PubChem CID9670
Molecular FormulaC15H23FINO
Molecular Weight379.26 g/mol
Exact Mass379.08
IUPAC Name[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide
SMILESC=CCC(O)(CC[N+](C)(C)C)c1ccc(F)cc1.[I-]
InChIInChI=1S/C15H23FNO.HI/c1-5-10-15(18,11-12-17(2,3)4)13-6-8-14(16)9-7-13;/h5-9,18H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyAGGMUSOQGFMDNH-UHFFFAOYSA-M
XLogP-0.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide?
The IUPAC name of [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide (CID 9670) is [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide.
What is the SMILES notation for [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide?
The canonical SMILES for [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide is C=CCC(O)(CC[N+](C)(C)C)c1ccc(F)cc1.[I-].
What is the InChIKey of [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide?
The InChIKey is AGGMUSOQGFMDNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23FNO.HI/c1-5-10-15(18,11-12-17(2,3)4)13-6-8-14(16)9-7-13;/h5-9,18H,1,10-12H2,2-4H3;1H/q+1;/p-1.
What are the key properties of [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide?
[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide has a molecular weight of 379.26 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium iodide is sourced from PubChem (CID 9670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).