[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+)

C41H72N3O4SU+ — CID 177225403

About [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+)

[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+) (PubChem CID 177225403) has the molecular formula C41H72N3O4SU+ and a molecular weight of 941.14 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] 20-oxoicosanoate;ethane;uranium(2+).

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] 20-oxoicosanoate;ethane;uranium(2+)
• PubChem CID: 177225403
• Molecular Formula: C41H72N3O4SU+
• Molecular Weight: 941.14 g/mol
• Exact Mass: 940.57
• IUPAC Name: [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+)
• SMILES: CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)CCCCCCCCCCCCCCCCCC[C-]=O)C2CCC2)C1.[CH2-]C.[U+2]
• InChI: InChI=1S/C39H67N3O4S.C2H5.U/c1-3-4-5-23-32-45-38-37(40-47-41-38)35-28-25-30-42(2,33-35)39(34-26-24-27-34)46-36(44)29-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-31-43;1-2;/h28,34,39H,3-27,29-30,32-33H2,1-2H3;1H2,2H3;/q;-1;+2
• InChIKey: CUSVJRXSPUUZDU-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 78.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.14
LogP ≤ 5	11.37
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': 'Carbo_cation/anion', '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] 20-oxoicosanoate;ethane;uranium(2+)?

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] 20-oxoicosanoate;ethane;uranium(2+) (CID 177225403) is [cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+).

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] 20-oxoicosanoate;ethane;uranium(2+)?

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] 20-oxoicosanoate;ethane;uranium(2+) is CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)CCCCCCCCCCCCCCCCCC[C-]=O)C2CCC2)C1.[CH2-]C.[U+2].

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] 20-oxoicosanoate;ethane;uranium(2+)?

The InChIKey is CUSVJRXSPUUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N3O4S.C2H5.U/c1-3-4-5-23-32-45-38-37(40-47-41-38)35-28-25-30-42(2,33-35)39(34-26-24-27-34)46-36(44)29-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-31-43;1-2;/h28,34,39H,3-27,29-30,32-33H2,1-2H3;1H2,2H3;/q;-1;+2.

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] 20-oxoicosanoate;ethane;uranium(2+)?

[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+) has a molecular weight of 941.14 g/mol, XLogP of 11.37, 29 rotatable bonds, 0 hydrogen bond donors, and 7 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] 20-oxoicosanoate;ethane;uranium(2+) is sourced from PubChem (CID 177225403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).