3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide

C11H10IN3OS — CID 19075336

IUPAC3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide
SMILESC#CCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C11H10N3OS.HI/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9;/h1,4-6,8H,7H2,2H3;1H/q+1;/p-1
InChIKeyBPINPGFZPLIGEG-UHFFFAOYSA-M
MW359.19 g/mol
LogP-1.95
Rot. Bonds3

About 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide

3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide (PubChem CID 19075336) has the molecular formula C11H10IN3OS and a molecular weight of 359.19 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide
PubChem CID19075336
Molecular FormulaC11H10IN3OS
Molecular Weight359.19 g/mol
Exact Mass358.96
IUPAC Name3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide
SMILESC#CCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C11H10N3OS.HI/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9;/h1,4-6,8H,7H2,2H3;1H/q+1;/p-1
InChIKeyBPINPGFZPLIGEG-UHFFFAOYSA-M
XLogP-1.95
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide?
The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide (CID 19075336) is 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide is C#CCOc1nsnc1-c1ccc[n+](C)c1.[I-].
What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide?
The InChIKey is BPINPGFZPLIGEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N3OS.HI/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9;/h1,4-6,8H,7H2,2H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide?
3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide has a molecular weight of 359.19 g/mol, XLogP of -1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-3-yl)-4-prop-2-ynoxy-1,2,5-thiadiazole iodide is sourced from PubChem (CID 19075336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).