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 →

Molecuul laden...
3D-model 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, molecuulformule C58H70B2F8N2O2, molaire massa 1000.8 g/mol
Over 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) is een chemische verbinding, geregistreerd onder nummer CAS 2135524-59-1, met de brutoformule C58H70B2F8N2O2, en een molaire massa van 1000.8 g/mol.

Het molecuul bevat 142 atomen verbonden door 147 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is [(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. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, polair oppervlak PSA = 18.5 Ų, 0 donoren en 12 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen
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 ↗
GHS-veiligheid

Signaalwoord: Gevaar

GHS05
GHS05
GHS07
GHS07

H302 — Schadelijk bij inslikken.

H314 — Veroorzaakt ernstige brandwonden en oogletsel.

H318 — Veroorzaakt ernstig oogletsel.

Wetenschappelijke literatuur

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

Synoniemen
2135524-59-1 · RefChem:538389 · 833-595-8 · MFCD31618125 · SY234590 · CS-0449558 · D3476
Gegevensbronnen
📜 Licentie en herkomstPREDICTED 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)
Model
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
Licentie- en herkomstrecord
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) →
MolGod-molecuulrecord
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) →
Brongegevens
PubChem CID 44629851 ↗
Modelinformatie
nog niet gepubliceerd

Deze licentie geldt voor de door MolGod gemaakte STL-mesh, niet automatisch voor bronmateriaal van derden.

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