3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide

C14H18IN3OS — CID 19075303

IUPAC3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
SMILESC/C=C/CCCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C14H18N3OS.HI/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;/h3-4,7-9,11H,5-6,10H2,1-2H3;1H/q+1;/p-1/b4-3+;
InChIKeyCKLZJAJZZOXDPM-BJILWQEISA-M
MW403.29 g/mol
LogP-0.23
Rot. Bonds6

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

3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide (PubChem CID 19075303) has the molecular formula C14H18IN3OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
PubChem CID19075303
Molecular FormulaC14H18IN3OS
Molecular Weight403.29 g/mol
Exact Mass403.02
IUPAC Name3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
SMILESC/C=C/CCCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C14H18N3OS.HI/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;/h3-4,7-9,11H,5-6,10H2,1-2H3;1H/q+1;/p-1/b4-3+;
InChIKeyCKLZJAJZZOXDPM-BJILWQEISA-M
XLogP-0.23
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 5-0.23
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': 'isolated_alkene', '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-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The IUPAC name of 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide (CID 19075303) is 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide is C/C=C/CCCOc1nsnc1-c1ccc[n+](C)c1.[I-].
What is the InChIKey of 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The InChIKey is CKLZJAJZZOXDPM-BJILWQEISA-M. The full InChI is InChI=1S/C14H18N3OS.HI/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;/h3-4,7-9,11H,5-6,10H2,1-2H3;1H/q+1;/p-1/b4-3+;.
What are the key properties of 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide has a molecular weight of 403.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-4-enoxy]-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide is sourced from PubChem (CID 19075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).