Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1)

Name: Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) (CAS 38402-02-7) — set di dati chimici completo
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 38402-02-7 · C₆H₁₆ClNO₂ · MW 169.65 g/mol

Informazioni su Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1)

Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) è un composto chimico registrato con il numero CAS 38402-02-7, con formula bruta C₆H₁₆ClNO₂, e massa molare di 169.65 g/mol.

La molecola contiene 26 atomi collegati da 24 legami chimici. Il nome sistematico IUPAC completo di questo composto è bis(2-hydroxyethyl)-dimethylazanium chloride. 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 = 40.5 Å², 2 donatori e 3 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	C₆H₁₆ClNO₂
Molar mass	169.65 g/mol
IUPAC	bis(2-hydroxyethyl)-dimethylazanium chloride
SMILES	`C[N+](C)(CCO)CCO.[Cl-]`
InChIKey	`OPVXPOIGBSHXNM-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	40.5 Å²
HBD / HBA	2 / 3
PubChem CID	CID 162303 ↗

Sicurezza GHS

Avvertenza: Attenzione

GHS07

H302 — Nocivo se ingerito.

H315 — Provoca irritazione cutanea.

H319 — Provoca grave irritazione oculare.

H335 — Può irritare le vie respiratorie.

Letteratura scientifica

Brak articles naukowych dla CAS 38402-02-7 w PubMed / OpenAlex / Semantic Scholar.

Sinonimi

38402-02-7 · Bis(2-hydroxyethyl)dimethylammonium chloride · Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride · TB3EYQ7N47 · Dimethyl diethanolammonium chloride · EINECS 253-913-3 · NSC 83557 · NSC-83557 · Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) · BIS(2-HYDROXYETHOXY)-DIMETHYLAZANIUM CHLORIDE · N,N-BIS(2-HYDROXYETHYL)-N,N-DIMETHYLAMMONIUM CHLORIDE · RefChem:591485 · DTXCID501025078 · 253-913-3 · 2-hydroxy-n-(2-hydroxyethyl)-n,n-dimethylethanaminium chloride

Fonti dei dati

📊 PubChem CID 162303 — NIH
🔬 NIST WebBook — spettroscopia
🌐 Wikidata
💊 ChEMBL — bioattività

Molecole correlate

1,2-dichloroethane (CAS 107-06-2) CAS 107-06-2 · C2H4Cl2 Toluene (CAS 108-88-3) CAS 108-88-3 · C7H8 Benzene (CAS 71-43-2) CAS 71-43-2 · C6H6 Sulphuric acid (CAS 7664-93-9) CAS 7664-93-9 · H2O4S Nitric acid [C > 70 %] (CAS 7697-37-2) CAS 7697-37-2 · HNO3 Propene; propylene (CAS 115-07-1) CAS 115-07-1 · C3H6

📜 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.

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/162303
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

Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) (CAS 38402-02-7), C₆H₁₆ClNO₂ - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL preview

MG-STL-38402-02-7-ENGRAVED · 293,284 △ · 14 MB · SHA-256 8bd8558fc9568d19

Scarica il modello 3D · ENGRAVED · C H Cl N O

Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) (CAS 38402-02-7), C₆H₁₆ClNO₂ - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-38402-02-7-NORMAL · 10,624 △ · 519 KB · SHA-256 ca81337c9a96aeab

Scarica il modello 3D

Modello: Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) · 38402-02-7
InChIKey: OPVXPOIGBSHXNM-UHFFFAOYSA-M
Licenza: CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione: MolGod Scientific — Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) (CAS 38402-02-7)
Scheda di licenza e provenienza: Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) (CAS 38402-02-7) →
Scheda molecolare MolGod: Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, chloride (1:1) →
Dati di origine: PubChem CID 162303 ↗
Informazioni sul modello: STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL): ca81337c9a96aeab87c9462bffeb345973621525517a3d416b1705da4f711cbe
MD5 (STL): 88ee17019a4d04f93677bd9efcb30de2
Identificativo del modello: MG-STL-38402-02-7
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 (519 KB)📄 Scarica il modello 3D · ENGRAVED · C H Cl N O · (14 MB)

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.