ET-27

ET-27
Identifikacija
Jmol-3D slike Slika 1
SMILES

[I-].[I-].Nc1ccc2c3ccc(N)cc3[n+](CCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC[n+]4c(c5ccccc5)c6cc(N)ccc6c7ccc(N)cc47)c(c8ccccc8)c2c1

InChI

InChI=1S/C60H70N8O5.2HI/c61-45-21-25-49-51-27-23-47(63)41-55(51)67(59(53(49)39-45)43-15-5-1-6-16-43)31-11-3-9-19-57(69)65-29-13-33-71-35-37-73-38-36-72-34-14-30-66-58(70)20-10-4-12-32-68-56-42-48(64)24-28-52(56)50-26-22-46(62)40-54(50)60(68)44-17-7-2-8-18-44;;/h1-2,5-8,15-18,21-28,39-42,63-64H,3-4,9-14,19-20,29-38,61-62H2,(H2,65,66,69,70);2*1H DaY
Kod: JGBUYEVOKHLFID-UHFFFAOYSA-N DaY

Svojstva
Molekulska formula C60H72I2N8O5
Molarna masa 1239.07 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

ET-27 je organsko jedinjenje, koje sadrži 60 atoma ugljenika i ima molekulsku masu od 1239,073 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 9
Broj donora vodonika 6
Broj rotacionih veza 28
Particioni koeficijent[1] (ALogP) 2,1
Rastvorljivost[2] (logS, log(mol/L)) -16,4
Polarna površina[3] (PSA, Å2) 296,3

Reference

  1. ↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o. 
  2. ↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573. 
  3. ↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

  • Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6. 
  • Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7. 
  • Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882. 

Spoljašnje veze

Portal Hemija
ET-27 na Wikimedijinoj ostavi
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