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Rhodamine 590 Chloride - 93%, high purity , CAS No.3068-39-1
Basic Description
Synonyms
BASIC RED 1:1 [INCI] | AKOS015901268 | 3,6-Bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethylxanthylium chloride | C.I. BASIC RED 1:1 | Xanthylium,3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-,chloride | 3-[[3-[(DIMETHYLAMINO)CAR
Specifications & Purity
≥93%
Product Description
Maximum Absorption Wavelength:525(H2O)nm
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
1-benzopyrans
Intermediate Tree Nodes
Dibenzopyrans
Direct Parent
Xanthenes
Alternative Parents
Benzoic acid esters Benzoyl derivatives Secondary alkylarylamines Secondary ketimines Methyl esters Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Xanthene - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Methyl ester - Secondary ketimine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds 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.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488183672
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488183672
IUPAC Name
ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium;chloride
INCHI
InChI=1S/C27H28N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28H,6-7H2,1-5H3;1H
InChIKey
GOVUVIWZMYRXMY-UHFFFAOYSA-N
Smiles
CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OC.[Cl-]
Isomeric SMILES
CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OC.[Cl-]
PubChem CID
65193
UN Number
2811
Packing Group
II
Molecular Weight
464.99
Reaxy-Rn
3899734
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
465.000 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
464.187 Da
Monoisotopic Mass
464.187 Da
Topological Polar Surface Area
61.500 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
807.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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G2307728