Gentian violet cation

Base Information

• Chemical Name: Gentian violet cation
• CAS No.: 7438-46-2
• Molecular Formula: C25H30N3+
• Molecular Weight: 372.533
• European Community (EC) Number: 238-398-5
• UNII: 3GVJ31T6YY
• DSSTox Substance ID: DTXSID10873000
• Nikkaji Number: J1.850C,J301.872E
• Wikidata: Q63390508
• RXCUI: 1546369
• Pharos Ligand ID: VRZZAG3A4WC3
• Metabolomics Workbench ID: 145148
• ChEMBL ID: CHEMBL459265
• Mol file: 7438-46-2.mol

Synonyms:Gentian violet cation;7438-46-2;Crystal violet cation;Crystal violet ion(1);methylrosanilinium;crystal violet(1+);gentian violet(1+);CHEBI:77181;Hexamethyl pararosaniline;crystal violet carbocation;gentian violet carbocation;Crystal Violet ion(1+);UNII-3GVJ31T6YY;3GVJ31T6YY;EINECS 238-398-5;GV-Eleven;Basic Violet-3;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-;Methylium, tris(4-(dimethylamino)phenyl)-;GNF-PF-880;N-(4-(bis(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium;C25H30N3;NSC271967;C25-H30-N3;Methylium, tris[4-(dimethylamino)phenyl]-;Methylium, tris[p-(dimethylamino)phenyl]-;tris[4-(dimethylamino)phenyl]methylium;Crystal-violet;Bis(p-(dimethylamino)phenyl)(p-(dimethylammonio)phenyl)methylium;BIS[P-(DIMETHYLAMINO)PHENYL][P-(DIMETHYLAMMONIO)PHENYL]METHYLIUM;Spectrum_000829;Spectrum2_001088;Spectrum3_000442;Spectrum4_000564;Spectrum5_000754;Crystal Violet (quat N+);SCHEMBL94116;BSPBio_002084;KBioGR_000968;KBioSS_001309;DivK1c_000031;SPBio_001136;CHEMBL459265;KBio1_000031;KBio2_001309;KBio2_003877;KBio2_006445;KBio3_001304;DTXSID10873000;NINDS_000031;METHYLROSANILINIUM [WHO-DD];BDBM50052802;STL257078;AKOS005208606;DB00406;IDI1_000031;NCGC00091112-03;NCGC00091112-04;NCGC00091112-05;NCGC00091112-06;NCGC00091112-07;NCGC00091112-08;NCI60_002648;SBI-0051393.P003;LS-187085;AB00443808-03;AB00443808_05;AB00443808_06;A845487;BRD-K60025295-003-02-5;BRD-K60025295-003-03-3;Q63390508;[4-[bis(4-dimethylaminophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium;[4-[bis[4-(dimethylamino)phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-dimethylammonium;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-azanium;4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium;Dimethyl[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dienylidene]aminium;N-[4-[Bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadiene-1-ylidene]-N-methylmethanaminium

Chemical Property of Gentian violet cation

Chemical Property:

• PSA: 9.49000
• LogP: 4.45960
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 372.243972970
• Heavy Atom Count: 28
• Complexity: 542

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C

Technology Process of Gentian violet cation

There total 9 articles about Gentian violet cation which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-[Tris-(4-dimethylamino-phenyl)-methylsulfanyl]-ethanol → {4-[Bis-(4-dimethylamino-phenyl)-methylene]-cyclohexa-2,5-dienylidene}-dimethyl-ammonium (7438-46-2) + 2-hydroxyethanethiol (60-24-2)

Guidance literature:

With hydroxide; at 25 ℃; Equilibrium constant;

DOI:10.1021/ja00518a030

Reference yield:

bis(4-methylphenyl)iodonium hexafluorophosphate (60565-88-0) + N,N-dimethyl-aniline (121-69-7,77733-26-7) → {4-[Bis-(4-dimethylamino-phenyl)-methylene]-cyclohexa-2,5-dienylidene}-dimethyl-ammonium (7438-46-2) + 4-tolyl iodide (624-31-7) + 4-<4-(N,N-Dimethylamino)benzyl>-N-methylaniline (53477-27-3) + 2-dimethylamino-4'-methylbiphenyl (70197-46-5) + 4,4'-methylene-bis(N,N-dimethylaniline) (101-61-1) + 4-dimethylamino-4'-methylbiphenyl (141082-00-0)

Guidance literature:

With oxygen; In acetonitrile; for 6h; Product distribution; Irradiation; other solvent; without O₂; with CH₂O;

DOI:10.1016/S0040-4039(00)91879-3

Reference yield:

bis(4-methylphenyl)iodonium hexafluorophosphate (60565-88-0) + N,N-dimethyl-aniline (121-69-7,77733-26-7) → {4-[Bis-(4-dimethylamino-phenyl)-methylene]-cyclohexa-2,5-dienylidene}-dimethyl-ammonium (7438-46-2) + 4-tolyl iodide (624-31-7) + 2-dimethylamino-4'-methylbiphenyl (70197-46-5) + 4-dimethylamino-4'-methylbiphenyl (141082-00-0)

Guidance literature:

With oxygen; In acetonitrile; for 6h; Further byproducts given. Yields of byproduct given; Irradiation;

DOI:10.1016/S0040-4039(00)91879-3

upstream raw materials:

tris[4-(dimethylamino)phenyl]methane

ethenetetracarbonitrile

leucocrystal violet

bis(4-methylphenyl)iodonium hexafluorophosphate

Downstream raw materials:

crystal violet carbinol base

tris(4',4'',4'''-N,N-dimethylaminophenyl) acetonitrile

tris[4-(dimethylamino)phenyl]methane

crystal violet acetate

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