cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate

C26H31CsN2O8 — CID 100936279

About cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate

cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate (PubChem CID 100936279) has the molecular formula C26H31CsN2O8 and a molecular weight of 632.44 g/mol. Its IUPAC name is cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate.

Molecular Properties

• Compound Name: cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate
• PubChem CID: 100936279
• Molecular Formula: C26H31CsN2O8
• Molecular Weight: 632.44 g/mol
• Exact Mass: 632.11
• IUPAC Name: cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate
• SMILES: O=C([O-])c1ccc(N2CCC(c3ccc4c(c3)OCCOCCOCCOCCOCCO4)=N2)cc1.[Cs+]
• InChI: InChI=1S/C26H32N2O8.Cs/c29-26(30)20-1-4-22(5-2-20)28-8-7-23(27-28)21-3-6-24-25(19-21)36-18-16-34-14-12-32-10-9-31-11-13-33-15-17-35-24;/h1-6,19H,7-18H2,(H,29,30);/q;+1/p-1
• InChIKey: CWAQKGGQYFOBCG-UHFFFAOYSA-M
• XLogP: -1.49
• TPSA: 111.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.44
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate?

The IUPAC name of cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate (CID 100936279) is cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate.

What is the SMILES notation for cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate?

The canonical SMILES for cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate is O=C([O-])c1ccc(N2CCC(c3ccc4c(c3)OCCOCCOCCOCCOCCO4)=N2)cc1.[Cs+].

What is the InChIKey of cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate?

The InChIKey is CWAQKGGQYFOBCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N2O8.Cs/c29-26(30)20-1-4-22(5-2-20)28-8-7-23(27-28)21-3-6-24-25(19-21)36-18-16-34-14-12-32-10-9-31-11-13-33-15-17-35-24;/h1-6,19H,7-18H2,(H,29,30);/q;+1/p-1.

What are the key properties of cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate?

cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate has a molecular weight of 632.44 g/mol, XLogP of -1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate is sourced from PubChem (CID 100936279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).