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

C14H20IN3OS — CID 18940948

IUPAC3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
SMILESCCCCCCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C14H20N3OS.HI/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;/h7-9,11H,3-6,10H2,1-2H3;1H/q+1;/p-1
InChIKeyPLDTVIHYDHJMEQ-UHFFFAOYSA-M
MW405.31 g/mol
LogP-0.01
Rot. Bonds7

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

3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide (PubChem CID 18940948) has the molecular formula C14H20IN3OS and a molecular weight of 405.31 g/mol. Its IUPAC name is 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
PubChem CID18940948
Molecular FormulaC14H20IN3OS
Molecular Weight405.31 g/mol
Exact Mass405.04
IUPAC Name3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
SMILESCCCCCCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C14H20N3OS.HI/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;/h7-9,11H,3-6,10H2,1-2H3;1H/q+1;/p-1
InChIKeyPLDTVIHYDHJMEQ-UHFFFAOYSA-M
XLogP-0.01
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 5-0.01
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The IUPAC name of 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide (CID 18940948) is 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide is CCCCCCOc1nsnc1-c1ccc[n+](C)c1.[I-].
What is the InChIKey of 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The InChIKey is PLDTVIHYDHJMEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N3OS.HI/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;/h7-9,11H,3-6,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide has a molecular weight of 405.31 g/mol, XLogP of -0.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide is sourced from PubChem (CID 18940948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).