[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide

C36H64IN3O4S — CID 172566852

About [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide

[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide (PubChem CID 172566852) has the molecular formula C36H64IN3O4S and a molecular weight of 761.90 g/mol. Its IUPAC name is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide.

Molecular Properties

• Compound Name: [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide
• PubChem CID: 172566852
• Molecular Formula: C36H64IN3O4S
• Molecular Weight: 761.90 g/mol
• Exact Mass: 761.37
• IUPAC Name: [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(C1CCOCC1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
• InChI: InChI=1S/C36H64N3O4S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-33(40)43-36(31-24-28-41-29-25-31)39(3)26-21-22-32(30-39)34-35(38-44-37-34)42-27-20-9-7-5-2;/h22,31,36H,4-21,23-30H2,1-3H3;1H/q+1;/p-1
• InChIKey: PCTCRBGJUDAISK-UHFFFAOYSA-M
• XLogP: 6.51
• TPSA: 70.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.90
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide?

The IUPAC name of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide (CID 172566852) is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide.

What is the SMILES notation for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide?

The canonical SMILES for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide is CCCCCCCCCCCCCCCC(=O)OC(C1CCOCC1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-].

What is the InChIKey of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide?

The InChIKey is PCTCRBGJUDAISK-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H64N3O4S.HI/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-33(40)43-36(31-24-28-41-29-25-31)39(3)26-21-22-32(30-39)34-35(38-44-37-34)42-27-20-9-7-5-2;/h22,31,36H,4-21,23-30H2,1-3H3;1H/q+1;/p-1.

What are the key properties of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide?

[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide has a molecular weight of 761.90 g/mol, XLogP of 6.51, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide is sourced from PubChem (CID 172566852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).