bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate

C34H56N6O4S2 — CID 19075501

About bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate

bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate (PubChem CID 19075501) has the molecular formula C34H56N6O4S2 and a molecular weight of 676.99 g/mol. Its IUPAC name is bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate.

Molecular Properties

• Compound Name: bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate
• PubChem CID: 19075501
• Molecular Formula: C34H56N6O4S2
• Molecular Weight: 676.99 g/mol
• Exact Mass: 676.38
• IUPAC Name: bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate
• SMILES: CCCCCCCCc1nsnc1C1=CCC[NH+](C)C1.CCCCCCCCc1nsnc1C1=CCC[NH+](C)C1.O=C([O-])C(=O)[O-]
• InChI: InChI=1S/2C16H27N3S.C2H2O4/c2*1-3-4-5-6-7-8-11-15-16(18-20-17-15)14-10-9-12-19(2)13-14;3-1(4)2(5)6/h2*10H,3-9,11-13H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: OBKRAJCYJDBNNP-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.99
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate?

The IUPAC name of bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate (CID 19075501) is bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate.

What is the SMILES notation for bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate?

The canonical SMILES for bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate is CCCCCCCCc1nsnc1C1=CCC[NH+](C)C1.CCCCCCCCc1nsnc1C1=CCC[NH+](C)C1.O=C([O-])C(=O)[O-].

What is the InChIKey of bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate?

The InChIKey is OBKRAJCYJDBNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H27N3S.C2H2O4/c2*1-3-4-5-6-7-8-11-15-16(18-20-17-15)14-10-9-12-19(2)13-14;3-1(4)2(5)6/h2*10H,3-9,11-13H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate?

bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate has a molecular weight of 676.99 g/mol, XLogP of 1.97, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-octyl-1,2,5-thiadiazole);oxalate is sourced from PubChem (CID 19075501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).