RHODAMINE B

General Information

Synonyms:	CI FOOD RED 15, D AND C RED No. 19
Chemical Names:	[9-(o-CARBOXYPHENYL)-6-(DIETHYLAMINO)-3H-XANTHEN-3-YLIDENE] DIETHYLAMMONIUM CHLORIDE
CAS number:	81-88-9
Functional Class:	Food Additives COLOUR

From apps.who.int

Evaluations

Evaluation year:	1964
Meeting:	28
Specs Code:	W
Report:	NMRS 38/TRS 309-JECFA 8/24
Specification:	WITHDRAWN (1984)

From apps.who.int

Computed Descriptors

2D Structure
CID	6694
IUPAC Name	[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
InChI	InChI=1S/C28H30N2O3.ClH/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;1H
InChI Key	PYWVYCXTNDRMGF-UHFFFAOYSA-N
Canonical SMILES	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
Molecular Formula	C28H31ClN2O3
Wikipedia	rhodamine B

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	479.017
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Complexity	811.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 M A A E A A A A A A A A A A A A A A A A A A A A A A A w Y I E A A A A A A A C B Q A A A H g A A C A A A D A z B m A Q y z o M A B g C o A y T y T A C C C A A l I g A I i A E e b N g M J j L E t Z u G e S j m w B n I + Y e Y 2 P O O i A A A A g A Y A A A Q A A A E A D A A A A A A A A A A A A = =
Topological Polar Surface Area	52.8
Monoisotopic Mass	478.202
Exact Mass	478.202
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzopyrans
Subclass	1-benzopyrans
Intermediate Tree Nodes	Dibenzopyrans
Direct Parent	Xanthenes
Alternative Parents	Organopnictogen compounds Amino acids Organic oxides Monocarboxylic acids and derivatives Benzoic acids Hydrocarbon derivatives Organooxygen compounds Organic chloride salts Dialkylarylamines Benzoyl derivatives Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Secondary ketimines
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Xanthene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Secondary ketimine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic chloride salt - Organic salt - 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.

From ClassyFire