N,N'-Tetramethyl-rosamine

Details

• Internal ID: 01e5c53b-d7e6-4da6-af61-162dad772c08
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium
• SMILES (Canonical): CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4
• SMILES (Isomeric): CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4
• InChI: InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
• InChI Key: NGSXFKKYKWBNPO-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₃N₂O+
• Molecular Weight: 343.40 g/mol
• Exact Mass: 343.181038361 g/mol
• Topological Polar Surface Area (TPSA): 15.50 Ų
• XlogP: 3.50

Synonyms

• CHEBI:45358
• N-(6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene)-N-methylmethanaminium
• N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium
• CHEMBL1235717
• SCHEMBL13525202
• [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium
• (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM
• NCGC00165903-01
• Q27120601
• 6-(dimethylamino)-N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.65%	89.76%
CHEMBL2581	P07339	Cathepsin D	98.00%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.12%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.61%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.60%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.67%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	86.51%	98.35%
CHEMBL1907	P15144	Aminopeptidase N	85.85%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL4302	P08183	P-glycoprotein 1	84.14%	92.98%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.81%	92.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.71%	94.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.49%	94.03%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.08%	96.67%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.76%	95.48%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 2762681
• LOTUS: LTS0157458
• wikiData: Q27120601