3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide

C14H20IN3O3S — CID 139798069

IUPAC3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide
SMILESCCOCCOCCOc1nsnc1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C14H20N3O3S.HI/c1-3-18-8-9-19-10-11-20-14-13(15-21-16-14)12-4-6-17(2)7-5-12;/h4-7H,3,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyPHFBHTLJGYNWLE-UHFFFAOYSA-M
MW437.30 g/mol
LogP-1.53
Rot. Bonds9

About 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide

3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide (PubChem CID 139798069) has the molecular formula C14H20IN3O3S and a molecular weight of 437.30 g/mol. Its IUPAC name is 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide
PubChem CID139798069
Molecular FormulaC14H20IN3O3S
Molecular Weight437.30 g/mol
Exact Mass437.03
IUPAC Name3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide
SMILESCCOCCOCCOc1nsnc1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C14H20N3O3S.HI/c1-3-18-8-9-19-10-11-20-14-13(15-21-16-14)12-4-6-17(2)7-5-12;/h4-7H,3,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyPHFBHTLJGYNWLE-UHFFFAOYSA-M
XLogP-1.53
TPSA57.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide?
The IUPAC name of 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide (CID 139798069) is 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide is CCOCCOCCOc1nsnc1-c1cc[n+](C)cc1.[I-].
What is the InChIKey of 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide?
The InChIKey is PHFBHTLJGYNWLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N3O3S.HI/c1-3-18-8-9-19-10-11-20-14-13(15-21-16-14)12-4-6-17(2)7-5-12;/h4-7H,3,8-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide?
3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide has a molecular weight of 437.30 g/mol, XLogP of -1.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyethoxy)ethoxy]-4-(1-methylpyridin-1-ium-4-yl)-1,2,5-thiadiazole iodide is sourced from PubChem (CID 139798069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).