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Hydrogen[4-[[4-(diethylamino)phenyl][4-[ethyl(3-sulfonatobenzyl)amino]phenyl]methylen]cyclohexa-2,5-dien-1-yliden](ethyl)(3-sulfonatobenzyl)ammonium, Natriumsalz
CI 42650 · NSC71963 · NSC-71963 · violet BNP · CI NO 42650 · 1942 Violet · Food Violet 1 · ACID VIOLET 17
![Molekülstruktur von Hydrogen[4-[[4-(diethylamino)phenyl][4-[ethyl(3-sulfonatobenzyl)amino]phenyl]methylen]cyclohexa-2,5-dien-1-yliden](ethyl)(3-sulfonatobenzyl)ammonium, Natriumsalz](/img/chemical/92205.png)
Identifikatoren & physikalische Daten
| CAS No. | 4129-84-4 |
|---|---|
| Summenformel | C41H44N3NaO6S2 |
| Durchschnittliche Molmasse | 761,9 g/mol |
| Monoisotopische Masse | 761,25692276 g/mol |
| SMILES | CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1.[Na+] |
| InChIKey | FJBHGWADYLMEJG-UHFFFAOYSA-M |
| PubChem CID | 92205 |
| DTXSID | DTXSID1041635 |
| Lokaler Name | Hydrogen[4-[[4-(diethylamino)phenyl][4-[ethyl(3-sulfonatobenzyl)amino]phenyl]methylen]cyclohexa-2,5-dien-1-yliden](ethyl)(3-sulfonatobenzyl)ammonium, Natriumsalz |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 141 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 12 |
| Schwere Atome | 53 |
| Formalladung | 0 |
| Komplexität | 1.370 |
| Dichte | 1.342[at 20℃] |
| Lagerbedingungen | Hygroscopic, Refrigerator, under inert atmosphere |
| Löslichkeit | Methanol (Very Slightly), Water (Slightly) |
| Aggregatzustand | Solid |
| Farbe | Very Dark Purple |
| BRN | 4114992 |
| Hauptanwendungen | diagnostic assay manufacturinghematologyhistology |
| InChIKey | FJBHGWADYLMEJG-UHFFFAOYSA-M |
| SMILES | C(C1C=CC(N(CC)CC)=CC=1)(=C1C=C/C(=[N+](\CC)/CC2C=CC=C(S([O-])(=O)=O)C=2)/C=C1)C1C=CC(N(CC)CC2C=CC=C(S(O)(=O)=O)C=2)=CC=1.[NaH] |
| CAS Datenbank | 4129-84-4 |
| EPA chemische Informationen | Benzenemethanaminium, N-[4-[[4-(diethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (4129-84-4) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Violet bnp: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 11 - Combustible Solids |
Herstellung & Synthese
synthetische
3-(Ethyl(phenyl)amino)methyl)benzenesulfonic acid condensation, and then (a) oxidation as dimer water molecules (hydrol), again with N,N-diethylbenzenamine condensation, oxidation, and translated into sodium salt; Or (b) in N,N-diethylbenzenaminepresence, with heavy chromate acid direct oxidation.