6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd)

CAS 2135524-59-1  ·  C58H70B2F8N2O2  ·  MW 1000.8 g/mol

Full record: 6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd) — Safety Data Sheet →

Caricamento molecola...
Modello 3D 6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd), CAS 2135524-59-1, formula molecolare C58H70B2F8N2O2, massa molare 1000.8 g/mol
Informazioni su 6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd)

6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd) è un composto chimico registrato con il numero CAS 2135524-59-1, con formula bruta C58H70B2F8N2O2, e massa molare di 1000.8 g/mol.

La molecola contiene 142 atomi collegati da 147 legami chimici. Il nome sistematico IUPAC completo di questo composto è [(2S,3S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, superficie polare PSA = 18.5 Ų, 0 donatori e 12 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche
Molecular formulaC58H70B2F8N2O2
Molar mass1000.8 g/mol
IUPAC[(2S,3S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate
SMILES[B-](F)(F)(F)F.[B-](F)(F)(F)F.CC1=CC=C(C=C1)C[N+](C)(C[C@H]2[C@@H](OC3(O2)C(CCCC3CC4=CC=CC=C4)CC5=CC=CC=C5)C[N+](C)(CC6=CC=C(C=C6)C)CC7=CC=C(C=C7)C)CC8=CC=C(C=C8)C
InChIKeyRNRYUCPTAVMDSK-OMMKCNCLSA-N
logP (XLogP3)—
PSA18.5 Ų
HBD / HBA0 / 12
PubChem CIDCID 44629851 ↗
Sicurezza GHS

Avvertenza: Pericolo

GHS05
GHS05
GHS07
GHS07

H302 — Nocivo se ingerito.

H314 — Provoca gravi ustioni cutanee e gravi lesioni oculari.

H318 — Provoca gravi lesioni oculari.

Letteratura scientifica

Brak articles naukowych dla CAS 2135524-59-1 w PubMed / OpenAlex / Semantic Scholar.

Sinonimi
2135524-59-1 · RefChem:538389 · 833-595-8 · MFCD31618125 · SY234590 · CS-0449558 · D3476
Fonti dei dati
📜 Licenza e provenienzaPREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 / ETKDGv3 + wspolrzedne losowe conformer generation, MMFF94+UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 3 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

2 stereo element(s) undefined in the source record (2 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
  7. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  8. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/44629851
  9. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Modello
6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd) · 2135524-59-1
InChIKey
RNRYUCPTAVMDSK-OMMKCNCLSA-N
Scheda di licenza e provenienza
6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd) (CAS 2135524-59-1) →
Scheda molecolare MolGod
6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd) →
Dati di origine
PubChem CID 44629851 ↗
Informazioni sul modello
non ancora pubblicato

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.

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