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

C14H20N3OS+ — CID 139777234

IUPAC2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole
SMILESCCCCC=CON1CC(c2ccc[n+](C)c2)=NS1
InChIInChI=1S/C14H20N3OS/c1-3-4-5-6-10-18-17-12-14(15-19-17)13-8-7-9-16(2)11-13/h6-11H,3-5,12H2,1-2H3/q+1
InChIKeyKMEGUWDXUIGANL-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.81
Rot. Bonds6

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

2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole (PubChem CID 139777234) has the molecular formula C14H20N3OS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole.

Molecular Properties

Compound Name2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole
PubChem CID139777234
Molecular FormulaC14H20N3OS+
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole
SMILESCCCCC=CON1CC(c2ccc[n+](C)c2)=NS1
InChIInChI=1S/C14H20N3OS/c1-3-4-5-6-10-18-17-12-14(15-19-17)13-8-7-9-16(2)11-13/h6-11H,3-5,12H2,1-2H3/q+1
InChIKeyKMEGUWDXUIGANL-UHFFFAOYSA-N
XLogP2.81
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.81
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-but-1-ynoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole iodide
CID 139697059
3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
CID 139777237
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
5-(1-methylpyridin-1-ium-3-yl)-1-pentoxy-1,2,4-thiadiazol-1-ium
CID 172824580
hex-1-enoxy(trimethyl)silane
CID 12658886
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-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide
CID 10876517
CID 101167207
CID 101167207
3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
CID 102552335
[(Z)-hept-2-enyl]-dimethyl-phenylsilane
CID 15915975
methane;(5Z,8Z,11Z,14Z)-nonadeca-5,8,11,14-tetraene
CID 159218033

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole?
The IUPAC name of 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole (CID 139777234) is 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole.
What is the SMILES notation for 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole?
The canonical SMILES for 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole is CCCCC=CON1CC(c2ccc[n+](C)c2)=NS1.
What is the InChIKey of 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole?
The InChIKey is KMEGUWDXUIGANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3OS/c1-3-4-5-6-10-18-17-12-14(15-19-17)13-8-7-9-16(2)11-13/h6-11H,3-5,12H2,1-2H3/q+1.
What are the key properties of 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole?
2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole has a molecular weight of 278.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-3H-1,2,5-thiadiazole is sourced from PubChem (CID 139777234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).