cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate

C28H37CsN2O11 — CID 162739982

IUPACcesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate
SMILES[Cs+].[O-]c1cc2c(cc1/N=N/c1ccc3c(c1)OCCOCCOCCOCCO3)OCCOCCOCCOCCO2
InChIInChI=1S/C28H38N2O11.Cs/c31-24-21-28-27(40-17-13-36-9-5-33-6-10-37-14-18-41-28)20-23(24)30-29-22-1-2-25-26(19-22)39-16-12-35-8-4-32-3-7-34-11-15-38-25;/h1-2,19-21,31H,3-18H2;/q;+1/p-1/b30-29+;
InChIKeyDOZNNRDKSLKQGB-BXGDTPBJSA-M
MW710.51 g/mol
LogP-0.18
Rot. Bonds2

About cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate

cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate (PubChem CID 162739982) has the molecular formula C28H37CsN2O11 and a molecular weight of 710.51 g/mol. Its IUPAC name is cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate.

Molecular Properties

Compound Namecesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate
PubChem CID162739982
Molecular FormulaC28H37CsN2O11
Molecular Weight710.51 g/mol
Exact Mass710.15
IUPAC Namecesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate
SMILES[Cs+].[O-]c1cc2c(cc1/N=N/c1ccc3c(c1)OCCOCCOCCOCCO3)OCCOCCOCCOCCO2
InChIInChI=1S/C28H38N2O11.Cs/c31-24-21-28-27(40-17-13-36-9-5-33-6-10-37-14-18-41-28)20-23(24)30-29-22-1-2-25-26(19-22)39-16-12-35-8-4-32-3-7-34-11-15-38-25;/h1-2,19-21,31H,3-18H2;/q;+1/p-1/b30-29+;
InChIKeyDOZNNRDKSLKQGB-BXGDTPBJSA-M
XLogP-0.18
TPSA140.08 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.51
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate with MolForge

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Related Compounds

4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
CID 135528685
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid
CID 12669108
1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine
CID 102505998
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
dimethyl-bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)silane
CID 102398924
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid
CID 102194902

Frequently Asked Questions

What is the IUPAC name of cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate?
The IUPAC name of cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate (CID 162739982) is cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate.
What is the SMILES notation for cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate?
The canonical SMILES for cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate is [Cs+].[O-]c1cc2c(cc1/N=N/c1ccc3c(c1)OCCOCCOCCOCCO3)OCCOCCOCCOCCO2.
What is the InChIKey of cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate?
The InChIKey is DOZNNRDKSLKQGB-BXGDTPBJSA-M. The full InChI is InChI=1S/C28H38N2O11.Cs/c31-24-21-28-27(40-17-13-36-9-5-33-6-10-37-14-18-41-28)20-23(24)30-29-22-1-2-25-26(19-22)39-16-12-35-8-4-32-3-7-34-11-15-38-25;/h1-2,19-21,31H,3-18H2;/q;+1/p-1/b30-29+;.
What are the key properties of cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate?
cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate has a molecular weight of 710.51 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate is sourced from PubChem (CID 162739982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).