Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt

Name: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6) — set di dati chimici completo
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 38820-59-6 · C₁₀H₂₄KN₂O₁₂P₄-3 · MW 527.30 g/mol

Informazioni su Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt è un composto chimico registrato con il numero CAS 38820-59-6, con formula bruta C₁₀H₂₄KN₂O₁₂P₄-3, e massa molare di 527.30 g/mol.

La molecola contiene 53 atomi collegati da 51 legami chimici. Il nome sistematico IUPAC completo di questo composto è potassium [6-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]hexyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate. 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 = 248 Å², 4 donatori e 14 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 formula	C₁₀H₂₄KN₂O₁₂P₄-3
Molar mass	527.30 g/mol
IUPAC	potassium [6-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]hexyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
SMILES	`C(CCCN(CP(=O)(O)[O-])CP(=O)(O)[O-])CCN(CP(=O)(O)[O-])CP(=O)(O)[O-].[K+]`
InChIKey	`FZMFRKUYWHTRFD-UHFFFAOYSA-J`
logP (XLogP3)	—
PSA	248 Å²
HBD / HBA	4 / 14
PubChem CID	CID 197181 ↗

Letteratura scientifica

Brak articles naukowych dla CAS 38820-59-6 w PubMed / OpenAlex / Semantic Scholar.

Sinonimi

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt · RefChem:1086559 · 38820-59-6 · Phosphonic acid, (1,6-hexanediylbis(nitrilobis(methylene)))tetrakis-, potassium salt · HDTMP hexapotassium salt · Dequest 2054 · Phosphonic acid, [1,6-hexanediylbis[nitrilobis(methylene)]]tetrakis-,potassium salt · EINECS 254-135-7 · Dequest 2054 deflocculant and sequestrant · (1,6-Hexanediylbis(nitrilobis(methylene)))tetrakisphosphonic acid potassium salt · Hexamethylenediaminetetra(methylenephosphonic acid) xpotassium salt · EC 254-135-7 · (Hexane-1,6-diylbis(nitrilobis(methylene)))tetrakisphosphonic acid, potassium salt · Phosphonic acid, P,P'-(1,6-hexanediylbis(nitrilobis(methylene)))tetrakis-, potassium salt (1:?)

Fonti dei dati

📊 PubChem CID 197181 — NIH
🔬 NIST WebBook — spettroscopia
🌐 Wikidata
💊 ChEMBL — bioattività

Molecole correlate

4,4'-oxydianiline and its salts (CAS 101-80-4) CAS 101-80-4 · C12H12N2O Propene; propylene (CAS 115-07-1) CAS 115-07-1 · C3H6 Ethylbenzene (CAS 100-41-4) CAS 100-41-4 · C8H10 1,2-dichloroethane (CAS 107-06-2) CAS 107-06-2 · C2H4Cl2 4-nitroaniline (CAS 100-01-6) CAS 100-01-6 · C6H6N2O2 n-hexane (CAS 110-54-3) CAS 110-54-3 · C6H14

📜 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 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.

This substance consists of 2 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.

4 stereo element(s) undefined in the source record (4 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

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/197181
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

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6), C10H24KN2O12P4-3 - 3D ball-and-stick molecular model, engraved element symbols (C H K N O P), MolGod STL preview

MG-STL-38820-59-6-ENGRAVED · 693,658 △ · 33 MB · SHA-256 60c4ab46dd8adc92

Scarica il modello 3D · ENGRAVED · C H K N O P

Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6), C10H24KN2O12P4-3 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-38820-59-6-NORMAL · 22,240 △ · 1 MB · SHA-256 c447bf85126ac0a4

Scarica il modello 3D

Modello: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt · 38820-59-6
InChIKey: FZMFRKUYWHTRFD-UHFFFAOYSA-J
Licenza: CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione: MolGod Scientific — Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6)
Scheda di licenza e provenienza: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt (CAS 38820-59-6) →
Scheda molecolare MolGod: Hexamethylenediamine tetra(methylenephosphonic acid), potassium salt →
Dati di origine: PubChem CID 197181 ↗
Informazioni sul modello: STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL): c447bf85126ac0a4ade1b316914920f007bdd964dc48ebce58648a3830fa5a9d
MD5 (STL): bf62c00fc3f1310a00ebb575e1b6baac
Identificativo del modello: MG-STL-38820-59-6
Trasformazione: Mesh a sfere e bastoncini MolGod Scientific
Modifiche: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: non ancora pubblicato

📄 Scarica il modello 3D (1 MB)📄 Scarica il modello 3D · ENGRAVED · C H K N O P · (33 MB)

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