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 →

Chargement de la molécule...
Modèle 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, formule brute C58H70B2F8N2O2, masse molaire 1000.8 g/mol
À propos de 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) est un composé chimique enregistré sous le numéro CAS 2135524-59-1, de formule brute C58H70B2F8N2O2, et de masse molaire 1000.8 g/mol.

La molécule contient 142 atomes reliés par 147 liaisons chimiques. Le nom systématique IUPAC complet de ce composé est [(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. Le modèle 3D interactif ci-dessus permet de visualiser l'arrangement spatial des atomes — vous pouvez le faire pivoter à la souris, zoomer avec la molette et basculer entre les modes de visualisation squelette / Ball & Stick / Space Fill.

Du point de vue des propriétés physico-chimiques, surface polaire PSA = 18.5 Ų, 0 donneurs et 12 accepteurs de liaisons hydrogène. Ces paramètres sont essentiels pour évaluer la biodisponibilité et l'interaction avec les biomolécules.

Les données chimiques de ce composé proviennent de PubChem (NIH NLM NCBI), l'une des plus grandes bases de données chimiques au monde. Toutes les informations sont mises à jour automatiquement et enrichies de traductions des mentions de danger GHS conformes au règlement CLP (CE 1272/2008). Le modèle 3D interactif et les images de la visionneuse sont protégés par le droit d’auteur (© MolGod.org) — conditions d’utilisation : molgod.org/copyright/.

Propriétés physico-chimiques
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 ↗
Sécurité GHS

Mention d'avertissement: Danger

GHS05
GHS05
GHS07
GHS07

H302 — Nocif en cas d'ingestion.

H314 — Provoque des brûlures de la peau et des lésions oculaires graves.

H318 — Provoque des lésions oculaires graves.

Littérature scientifique

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

Synonymes
2135524-59-1 · RefChem:538389 · 833-595-8 · MFCD31618125 · SY234590 · CS-0449558 · D3476
Sources des données
📜 Licence et provenancePREDICTED 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)
Modèle
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
Fiche de licence et de provenance
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) →
Fiche moléculaire 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) →
Données source
PubChem CID 44629851 ↗
Informations sur le modèle
pas encore publié

Cette licence s'applique au maillage STL créé par MolGod, et non automatiquement aux matériaux sources de tiers.

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