[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide

C27H38IN3O5S — CID 172566772

About [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide

[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide (PubChem CID 172566772) has the molecular formula C27H38IN3O5S and a molecular weight of 643.59 g/mol. Its IUPAC name is [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide.

Molecular Properties

• Compound Name: [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide
• PubChem CID: 172566772
• Molecular Formula: C27H38IN3O5S
• Molecular Weight: 643.59 g/mol
• Exact Mass: 643.16
• IUPAC Name: [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide
• SMILES: CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)Cc2ccccc2OC(=O)C(C)C)C1.[I-]
• InChI: InChI=1S/C27H38N3O5S.HI/c1-5-6-7-10-16-33-26-25(28-36-29-26)22-13-11-15-30(4,18-22)19-34-24(31)17-21-12-8-9-14-23(21)35-27(32)20(2)3;/h8-9,12-14,20H,5-7,10-11,15-19H2,1-4H3;1H/q+1;/p-1
• InChIKey: GCOMWOHBWUWDNG-UHFFFAOYSA-M
• XLogP: 2.04
• TPSA: 87.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.59
LogP ≤ 5	2.04
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide (CID 172566772) is [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide.

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

The canonical SMILES for [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide is CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)Cc2ccccc2OC(=O)C(C)C)C1.[I-].

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

The InChIKey is GCOMWOHBWUWDNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38N3O5S.HI/c1-5-6-7-10-16-33-26-25(28-36-29-26)22-13-11-15-30(4,18-22)19-34-24(31)17-21-12-8-9-14-23(21)35-27(32)20(2)3;/h8-9,12-14,20H,5-7,10-11,15-19H2,1-4H3;1H/q+1;/p-1.

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

[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide has a molecular weight of 643.59 g/mol, XLogP of 2.04, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide is sourced from PubChem (CID 172566772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).