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

C20H22N6O3S2+2 — CID 11017982

IUPAC3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
SMILESC[n+]1cccc(-c2nsnc2OCCOCCOc2nsnc2-c2ccc[n+](C)c2)c1
InChIInChI=1S/C20H22N6O3S2/c1-25-7-3-5-15(13-25)17-19(23-30-21-17)28-11-9-27-10-12-29-20-18(22-31-24-20)16-6-4-8-26(2)14-16/h3-8,13-14H,9-12H2,1-2H3/q+2
InChIKeyKCUUTSQMSSVZIB-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.85
Rot. Bonds10

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

3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole (PubChem CID 11017982) has the molecular formula C20H22N6O3S2+2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
PubChem CID11017982
Molecular FormulaC20H22N6O3S2+2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC Name3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
SMILESC[n+]1cccc(-c2nsnc2OCCOCCOc2nsnc2-c2ccc[n+](C)c2)c1
InChIInChI=1S/C20H22N6O3S2/c1-25-7-3-5-15(13-25)17-19(23-30-21-17)28-11-9-27-10-12-29-20-18(22-31-24-20)16-6-4-8-26(2)14-16/h3-8,13-14H,9-12H2,1-2H3/q+2
InChIKeyKCUUTSQMSSVZIB-UHFFFAOYSA-N
XLogP1.85
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole (CID 11017982) is 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole is C[n+]1cccc(-c2nsnc2OCCOCCOc2nsnc2-c2ccc[n+](C)c2)c1.
What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
The InChIKey is KCUUTSQMSSVZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-25-7-3-5-15(13-25)17-19(23-30-21-17)28-11-9-27-10-12-29-20-18(22-31-24-20)16-6-4-8-26(2)14-16/h3-8,13-14H,9-12H2,1-2H3/q+2.
What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole?
3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole has a molecular weight of 458.57 g/mol, XLogP of 1.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-3-yl)-4-[2-[2-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]ethoxy]ethoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 11017982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).