AOAO-13

AOAO-13
Identifikacija
Jmol-3D slike Slika 1
SMILES

[I-].[I-].CN(C)c1ccc2cc3ccc(cc3[n+](CCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC[n+]4c5cc(ccc5cc6ccc(cc46)N(C)C)N(C)C)c2c1)N(C)C

InChI

InChI=1S/C56H78N8O5.2HI/c1-59(2)47-23-19-43-37-44-20-24-48(60(3)4)40-52(44)63(51(43)39-47)29-13-9-11-17-55(65)57-27-15-31-67-33-35-69-36-34-68-32-16-28-58-56(66)18-12-10-14-30-64-53-41-49(61(5)6)25-21-45(53)38-46-22-26-50(62(7)8)42-54(46)64;;/h19-26,37-42H,9-18,27-36H2,1-8H3;2*1H DaY
Kod: TWYVVGMYFLAQMU-UHFFFAOYSA-N DaY

Svojstva
Molekulska formula C56H80I2N8O5
Molarna masa 1199.09 g mol−1



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

Infobox references

AOAO-13 je organsko jedinjenje, koje sadrži 56 atoma ugljenika i ima molekulsku masu od 1199,094 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 9
Broj donora vodonika 2
Broj rotacionih veza 30
Particioni koeficijent[1] (ALogP) 2,7
Rastvorljivost[2] (logS, log(mol/L)) -12,9
Polarna površina[3] (PSA, Å2) 205,1

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
AOAO-13 na Wikimedijinoj ostavi
  • GelGreen