3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride

C21H32Cl2N6O2S2 — CID 11734200

About 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride

3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride (PubChem CID 11734200) has the molecular formula C21H32Cl2N6O2S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride.

Molecular Properties

• Compound Name: 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride
• PubChem CID: 11734200
• Molecular Formula: C21H32Cl2N6O2S2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 534.14
• IUPAC Name: 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride
• SMILES: C[NH+]1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCC[NH+](C)C2)C1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H30N6O2S2.2ClH/c1-26-10-6-8-16(14-26)18-20(24-30-22-18)28-12-4-3-5-13-29-21-19(23-31-25-21)17-9-7-11-27(2)15-17;;/h8-9H,3-7,10-15H2,1-2H3;2*1H
• InChIKey: ZAHXHHGBHRRKBL-UHFFFAOYSA-N
• XLogP: -5.37
• TPSA: 78.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride?

The IUPAC name of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride (CID 11734200) is 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride.

What is the SMILES notation for 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride?

The canonical SMILES for 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride is C[NH+]1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCC[NH+](C)C2)C1.[Cl-].[Cl-].

What is the InChIKey of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride?

The InChIKey is ZAHXHHGBHRRKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S2.2ClH/c1-26-10-6-8-16(14-26)18-20(24-30-22-18)28-12-4-3-5-13-29-21-19(23-31-25-21)17-9-7-11-27(2)15-17;;/h8-9H,3-7,10-15H2,1-2H3;2*1H.

What are the key properties of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride?

3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride has a molecular weight of 535.57 g/mol, XLogP of -5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[5-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole dichloride is sourced from PubChem (CID 11734200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).