5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium

C13H19N3OS+2 — CID 172824580

IUPAC5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium
SMILESCCCCCO[s+]1ncnc1-c1ccc[n+](C)c1
InChIInChI=1S/C13H19N3OS/c1-3-4-5-9-17-18-13(14-11-15-18)12-7-6-8-16(2)10-12/h6-8,10-11H,3-5,9H2,1-2H3/q+2
InChIKeyYQDOQMUZJBTKIN-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.34
Rot. Bonds6

About 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium

5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium (PubChem CID 172824580) has the molecular formula C13H19N3OS+2 and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium.

Molecular Properties

Compound Name5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium
PubChem CID172824580
Molecular FormulaC13H19N3OS+2
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium
SMILESCCCCCO[s+]1ncnc1-c1ccc[n+](C)c1
InChIInChI=1S/C13H19N3OS/c1-3-4-5-9-17-18-13(14-11-15-18)12-7-6-8-16(2)10-12/h6-8,10-11H,3-5,9H2,1-2H3/q+2
InChIKeyYQDOQMUZJBTKIN-UHFFFAOYSA-N
XLogP2.34
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide
CID 10941680
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
CID 139777237
4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 12922323
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide
CID 45141996
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate
CID 70110122
1-pentoxy-4-phenylbenzene
CID 7021155
2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole
CID 139777234
3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
CID 19075303

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium?
The IUPAC name of 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium (CID 172824580) is 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium.
What is the SMILES notation for 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium?
The canonical SMILES for 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium is CCCCCO[s+]1ncnc1-c1ccc[n+](C)c1.
What is the InChIKey of 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium?
The InChIKey is YQDOQMUZJBTKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-4-5-9-17-18-13(14-11-15-18)12-7-6-8-16(2)10-12/h6-8,10-11H,3-5,9H2,1-2H3/q+2.
What are the key properties of 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium?
5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium has a molecular weight of 265.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium is sourced from PubChem (CID 172824580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).