3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide

C24H30I2N6O2S2 — CID 10941680

About 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide

3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide (PubChem CID 10941680) has the molecular formula C24H30I2N6O2S2 and a molecular weight of 752.49 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide.

Molecular Properties

• Compound Name: 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide
• PubChem CID: 10941680
• Molecular Formula: C24H30I2N6O2S2
• Molecular Weight: 752.49 g/mol
• Exact Mass: 752.00
• IUPAC Name: 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide
• SMILES: C[n+]1cccc(-c2nsnc2OCCCCCCCCOc2nsnc2-c2ccc[n+](C)c2)c1.[I-].[I-]
• InChI: InChI=1S/C24H30N6O2S2.2HI/c1-29-13-9-11-19(17-29)21-23(27-33-25-21)31-15-7-5-3-4-6-8-16-32-24-22(26-34-28-24)20-12-10-14-30(2)18-20;;/h9-14,17-18H,3-8,15-16H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: CNHOLJFFZOWLFT-UHFFFAOYSA-L
• XLogP: -1.82
• TPSA: 77.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.49
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide?

The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide (CID 10941680) is 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide.

What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide?

The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide is C[n+]1cccc(-c2nsnc2OCCCCCCCCOc2nsnc2-c2ccc[n+](C)c2)c1.[I-].[I-].

What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide?

The InChIKey is CNHOLJFFZOWLFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H30N6O2S2.2HI/c1-29-13-9-11-19(17-29)21-23(27-33-25-21)31-15-7-5-3-4-6-8-16-32-24-22(26-34-28-24)20-12-10-14-30(2)18-20;;/h9-14,17-18H,3-8,15-16H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide?

3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide has a molecular weight of 752.49 g/mol, XLogP of -1.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylpyridin-1-ium-3-yl)-4-[8-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]octoxy]-1,2,5-thiadiazole diiodide is sourced from PubChem (CID 10941680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).