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

C29H50N3O3S+ — CID 172567652

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

[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate (PubChem CID 172567652) has the molecular formula C29H50N3O3S+ and a molecular weight of 520.80 g/mol. Its IUPAC name is [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate.

Molecular Properties

• Compound Name: [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate
• PubChem CID: 172567652
• Molecular Formula: C29H50N3O3S+
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.36
• IUPAC Name: [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate
• SMILES: CCCCCCCCCC(=O)OC(C1CCC1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
• InChI: InChI=1S/C29H50N3O3S/c1-4-6-8-10-11-12-13-20-26(33)35-29(24-17-15-18-24)32(3)21-16-19-25(23-32)27-28(31-36-30-27)34-22-14-9-7-5-2/h19,24,29H,4-18,20-23H2,1-3H3/q+1
• InChIKey: ZTFBBUZSLUYXGQ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate?

The IUPAC name of [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate (CID 172567652) is [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate.

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

The canonical SMILES for [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate is CCCCCCCCCC(=O)OC(C1CCC1)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.

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

The InChIKey is ZTFBBUZSLUYXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N3O3S/c1-4-6-8-10-11-12-13-20-26(33)35-29(24-17-15-18-24)32(3)21-16-19-25(23-32)27-28(31-36-30-27)34-22-14-9-7-5-2/h19,24,29H,4-18,20-23H2,1-3H3/q+1.

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

[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate has a molecular weight of 520.80 g/mol, XLogP of 7.54, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate is sourced from PubChem (CID 172567652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).