3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole

C14H18N3OS+ — CID 139777237

IUPAC3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
SMILESCCCCC=COc1nsnc1-c1ccc[n+](C)c1
InChIInChI=1S/C14H18N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h6-11H,3-5H2,1-2H3/q+1
InChIKeyNTWOZMUNRALWPA-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.11
Rot. Bonds6

About 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole

3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole (PubChem CID 139777237) has the molecular formula C14H18N3OS+ and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
PubChem CID139777237
Molecular FormulaC14H18N3OS+
Molecular Weight276.39 g/mol
Exact Mass276.12
IUPAC Name3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
SMILESCCCCC=COc1nsnc1-c1ccc[n+](C)c1
InChIInChI=1S/C14H18N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h6-11H,3-5H2,1-2H3/q+1
InChIKeyNTWOZMUNRALWPA-UHFFFAOYSA-N
XLogP3.11
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
CID 19075303
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-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide
CID 19075336
2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole
CID 139777234
3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide
CID 19075240
3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide
CID 10876517
3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
CID 50742334
5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol
CID 146509622
3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide
CID 139798069
5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium
CID 172824580
2-non-1-enoxybenzenesulfonamide
CID 175911128

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole (CID 139777237) is 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole is CCCCC=COc1nsnc1-c1ccc[n+](C)c1.
What is the InChIKey of 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
The InChIKey is NTWOZMUNRALWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h6-11H,3-5H2,1-2H3/q+1.
What are the key properties of 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole?
3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole has a molecular weight of 276.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 139777237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).