| Common Name |
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+)
| Description |
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) is a food dye9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) belongs to the family of Xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene ring joined to each other by a pyran ring.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB31786 (9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+))
| Synonyms |
| Value |
Source |
Rhodamine b cationChEBI
81-88-9 (CHLORIDE)HMDB
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)-xanthyliumHMDB
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthyliumHMDB
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+), 9ciHMDB
Basazol red 71PHMDB
Basic rose redHMDB
Basic violet 10HMDB
C.I. 45170HMDB
C.I. basic violet 10HMDB
C.I. FOOD red 15HMDB
C.I. solvent red 49HMDB
Calcozine red BXHMDB
Calcozine rhodamine BXPHMDB
Cerise toner X 1127HMDB
D And C red 19HMDB
Eriosin rhodamine bHMDB
FOOD Red 15HMDB
N-[9-(2-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium(1+), 9ciHMDB
Pilot 578HMDB
RhodamineHMDB
Rhodamine 610HMDB
Rhodamine bHMDB
Rhodamine b monocationHMDB
Rhodamine b(1+)HMDB
Rhodamine lake red bHMDB
TetraethylrhodamineHMDB
| Chemical Formlia |
C28H31N2O3
| Average Molecliar Weight |
443.5573
| Monoisotopic Molecliar Weight |
443.233467868
| IUPAC Name |
9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium
| Traditional Name |
rhodamine B(1+)
| CAS Registry Number |
14899-08-2
| SMILES |
CCN(CC)C1=CC2=C(C=C1)C(C1=CC=CC=C1C(O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC
| InChI Identifier |
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
| InChI Key |
CVAVMIODJQHEEH-UHFFFAOYSA-O
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Benzopyrans
| Direct Parent |
Xanthenes
| Alternative Parents |
Benzoic acids
Dialkylarylamines
Benzoyl derivatives
Heteroaromatic compounds
Amino acids
Oxacyclic compounds
Monocarboxylic acids and derivatives
Carboxylic acids
Organopnictogen compounds
Organooxygen compounds
Organic oxides
Hydrocarbon derivatives
Organic cations
| Substituents |
Xanthene
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Tertiary amine
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
xanthene dye (CHEBI:52896 )
organic cation (CHEBI:52896 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.000458 mg/mLALOGPS
logP2.37ALOGPS
logP1.78ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.78 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity157.92 m3·mol-1ChemAxon
Polarizability51.36 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB008459
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31786
| Metagene Link |
HMDB31786
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Mps1-IN-3
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 21543522