1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate

C34H60N3O5S+ — CID 177226212

About 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate

1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate (PubChem CID 177226212) has the molecular formula C34H60N3O5S+ and a molecular weight of 622.94 g/mol. Its IUPAC name is 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate.

Molecular Properties

• Compound Name: 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate
• PubChem CID: 177226212
• Molecular Formula: C34H60N3O5S+
• Molecular Weight: 622.94 g/mol
• Exact Mass: 622.42
• IUPAC Name: 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate
• SMILES: CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)CCCCCCCCCCCCCCC(=O)OC(C)C)C1
• InChI: InChI=1S/C34H60N3O5S/c1-5-6-7-20-26-40-34-33(35-43-36-34)30-22-21-25-37(4,27-30)28-41-31(38)23-18-16-14-12-10-8-9-11-13-15-17-19-24-32(39)42-29(2)3/h22,29H,5-21,23-28H2,1-4H3/q+1
• InChIKey: GYYWHVTYUSSBGK-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 87.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.94
LogP ≤ 5	8.64
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate?

The IUPAC name of 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate (CID 177226212) is 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate.

What is the SMILES notation for 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate?

The canonical SMILES for 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate is CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)CCCCCCCCCCCCCCC(=O)OC(C)C)C1.

What is the InChIKey of 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate?

The InChIKey is GYYWHVTYUSSBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N3O5S/c1-5-6-7-20-26-40-34-33(35-43-36-34)30-22-21-25-37(4,27-30)28-41-31(38)23-18-16-14-12-10-8-9-11-13-15-17-19-24-32(39)42-29(2)3/h22,29H,5-21,23-28H2,1-4H3/q+1.

What are the key properties of 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate?

1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate has a molecular weight of 622.94 g/mol, XLogP of 8.64, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate is sourced from PubChem (CID 177226212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).