N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)

CAS 23128-74-7 · C₄₀H₆₄N₂O₄ · MW 636.9 g/mol

About N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)

N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) is a chemical compound registered under number CAS 23128-74-7, with the molecular formula C₄₀H₆₄N₂O₄, and a molar mass of 636.9 g/mol.

The molecule contains 110 atoms connected by 111 chemical bonds. The full systematic IUPAC name of this compound is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide. 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, the partition coefficient logP = 10 (positive value, a lipophilic compound), polar surface area PSA = 98.7 Å², 4 donors and 4 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 widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Molecular formula	C₄₀H₆₄N₂O₄
Molar mass	636.9 g/mol
IUPAC	3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
SMILES	`CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C`
InChIKey	`OKOBUGCCXMIKDM-UHFFFAOYSA-N`
logP (XLogP3)	10
PSA	98.7 Å²
HBD / HBA	4 / 4
PubChem CID	CID 90004 ↗

Scientific literature

Brak articles naukowych dla CAS 23128-74-7 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

23128-74-7 · Antioxidant 1098 · Benzenepropanamide, N,N'-1,6-hexanediylbis(3,5-bis(1,1-dimethylethyl)-4-hydroxy- · EINECS 245-442-7 · n,n'-hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) · N,N'-Hexane-1,6-diylbis[3-(3,5-di-tert-butyl-4-hydroxyphenylpropionamide] · 918T54D300 · DTXCID3024233 · EC 245-442-7 · Benzenepropanamide, N,N'-1,6-hexanediylbis[3,5-bis(1,1-dimethylethyl)-4-hydroxy- · N,N'-Hexane-1,6-diylbis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionamide) · N,N'-Hexane-1,6-diylbis(3-(3,5-di-tert-butyl-4-hydroxyphenylpropionamide) · RefChem:821958 · Irganox 1098 · N,N'-(Hexane-1,6-diyl)bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanamide)

Data sources

📊 PubChem CID 90004 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

Naphthalene (CAS 91-20-3) CAS 91-20-3 · C10H8 Cadmium (pyrophoric) (CAS 7440-43-9) CAS 7440-43-9 · Cd Acetic anhydride (CAS 108-24-7) CAS 108-24-7 · C4H6O3 Tridemorph (CAS 24602-86-6) CAS 24602-86-6 · C19H39NO Trinickel disulfide (CAS 12035-72-2) CAS 12035-72-2 · Ni₃S₂ Toluene (CAS 108-88-3) CAS 108-88-3 · C7H8

📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

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 conformer generation, MMFF94 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.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/90004
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)

ENGRAVEDNORMAL

N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) (CAS 23128-74-7), C40H64N2O4 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-23128-74-7-ENGRAVED · 1,261,430 △ · 60 MB · SHA-256 2a818e90da299e9a

Download 3D model · ENGRAVED · C H N O

N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) (CAS 23128-74-7), C40H64N2O4 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-23128-74-7-NORMAL · 46,624 △ · 2 MB · SHA-256 9ee336441dba5f5b

Download 3D model

Model: N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) · 23128-74-7
InChIKey: OKOBUGCCXMIKDM-UHFFFAOYSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) (CAS 23128-74-7)
License & provenance record: N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) (CAS 23128-74-7) →
MolGod molecule record: N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide) →
Source data: PubChem CID 90004 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 9ee336441dba5f5ba8a4b2f43bea4e42347d641f6ed6b421919d1d9287d554c1
MD5 (STL): 7c615644ea1eb93c4da0a2e3ca62d4bc
Model identifier: MG-STL-23128-74-7
Transformation: MolGod Scientific ball-and-stick mesh
Changes: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: not published yet

📄 Download 3D model (2 MB)📄 Download 3D model · ENGRAVED · C H N O · (60 MB)

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