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

C14H20N3O2S+ — CID 146509622

IUPAC5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol
SMILESCCCCCCOc1nsnc1-c1cc(O)c[n+](C)c1
InChIInChI=1S/C14H19N3O2S/c1-3-4-5-6-7-19-14-13(15-20-16-14)11-8-12(18)10-17(2)9-11/h8-10H,3-7H2,1-2H3/p+1
InChIKeySIFVYTQMWSLHLJ-UHFFFAOYSA-O
MW294.40 g/mol
LogP2.69
Rot. Bonds7

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

5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol (PubChem CID 146509622) has the molecular formula C14H20N3O2S+ and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol.

Molecular Properties

Compound Name5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol
PubChem CID146509622
Molecular FormulaC14H20N3O2S+
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol
SMILESCCCCCCOc1nsnc1-c1cc(O)c[n+](C)c1
InChIInChI=1S/C14H19N3O2S/c1-3-4-5-6-7-19-14-13(15-20-16-14)11-8-12(18)10-17(2)9-11/h8-10H,3-7H2,1-2H3/p+1
InChIKeySIFVYTQMWSLHLJ-UHFFFAOYSA-O
XLogP2.69
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide
CID 45141996
3-hexoxy-4-(2-methyl-3-pyridinyl)-1,2,5-thiadiazole
CID 175403000
3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
CID 19075303
3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide
CID 139798069
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
CID 139777237
3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide
CID 19075240
(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
CID 177224992
3-propoxy-4-pyridin-3-yl-1,2,5-thiadiazole;pyridine
CID 174364537
4-octadecoxyphenol
CID 22179059
2,3-didecoxythieno[3,4-b]pyrazine
CID 21200017

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol?
The IUPAC name of 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol (CID 146509622) is 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol.
What is the SMILES notation for 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol?
The canonical SMILES for 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol is CCCCCCOc1nsnc1-c1cc(O)c[n+](C)c1.
What is the InChIKey of 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol?
The InChIKey is SIFVYTQMWSLHLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O2S/c1-3-4-5-6-7-19-14-13(15-20-16-14)11-8-12(18)10-17(2)9-11/h8-10H,3-7H2,1-2H3/p+1.
What are the key properties of 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol?
5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol has a molecular weight of 294.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol is sourced from PubChem (CID 146509622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).