3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide

C14H17F3IN3OS — CID 86747977

IUPAC3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide
SMILESC[n+]1cccc(-c2nsnc2OCCCCCC(F)(F)F)c1.[I-]
InChIInChI=1S/C14H17F3N3OS.HI/c1-20-8-5-6-11(10-20)12-13(19-22-18-12)21-9-4-2-3-7-14(15,16)17;/h5-6,8,10H,2-4,7,9H2,1H3;1H/q+1;/p-1
InChIKeyQITXVJLXWISAPK-UHFFFAOYSA-M
MW459.28 g/mol
LogP0.54
Rot. Bonds7

About 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide

3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide (PubChem CID 86747977) has the molecular formula C14H17F3IN3OS and a molecular weight of 459.28 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide
PubChem CID86747977
Molecular FormulaC14H17F3IN3OS
Molecular Weight459.28 g/mol
Exact Mass459.01
IUPAC Name3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide
SMILESC[n+]1cccc(-c2nsnc2OCCCCCC(F)(F)F)c1.[I-]
InChIInChI=1S/C14H17F3N3OS.HI/c1-20-8-5-6-11(10-20)12-13(19-22-18-12)21-9-4-2-3-7-14(15,16)17;/h5-6,8,10H,2-4,7,9H2,1H3;1H/q+1;/p-1
InChIKeyQITXVJLXWISAPK-UHFFFAOYSA-M
XLogP0.54
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide?
The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide (CID 86747977) is 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide is C[n+]1cccc(-c2nsnc2OCCCCCC(F)(F)F)c1.[I-].
What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide?
The InChIKey is QITXVJLXWISAPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17F3N3OS.HI/c1-20-8-5-6-11(10-20)12-13(19-22-18-12)21-9-4-2-3-7-14(15,16)17;/h5-6,8,10H,2-4,7,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide?
3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide has a molecular weight of 459.28 g/mol, XLogP of 0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-3-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole iodide is sourced from PubChem (CID 86747977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).