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 →

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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, molecular formula C58H70B2F8N2O2, molar mass 1000.8 g/mol
About 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 a chemical compound registered under number CAS 2135524-59-1, with the molecular formula C58H70B2F8N2O2, and a molar mass of 1000.8 g/mol.

The molecule contains 142 atoms connected by 147 chemical bonds. The full systematic IUPAC name of this compound 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. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 18.5 Ų, 0 donors and 12 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
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 safety

Signal word: Danger

GHS05
GHS05
GHS07
GHS07

H302 — Harmful if swallowed

H314 — Causes severe skin burns and eye damage

H318 — Causes serious eye damage

Scientific literature

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

Synonyms
2135524-59-1 · RefChem:538389 · 833-595-8 · MFCD31618125 · SY234590 · CS-0449558 · D3476
Data sources
📜 License & 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)
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
License & provenance 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) (CAS 2135524-59-1) →
MolGod molecule 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) →
Source data
PubChem CID 44629851 ↗
Model information
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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