Name: ethidium - Moligand™ , CAS No.3546-21-2
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Quinolines and derivatives
Subclass	Phenylquinolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylquinolines
Alternative Parents	Phenanthridines and derivatives Phenylpyridines Aminoquinolines and derivatives Isoquinolines and derivatives Pyridinium derivatives Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives Organic cations
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylquinoline - Benzoquinoline - Phenanthridine - 2-phenylpyridine - Aminoquinoline - Isoquinoline - Monocyclic benzene moiety - Benzenoid - Pyridinium - Pyridine - Heteroaromatic compound - Azacycle - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Primary amine - Organic cation - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
External Descriptors	a small molecule
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. DOI: 10.1186/s13321-016-0174-y

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	314.400 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	314.166 Da
Monoisotopic Mass	314.166 Da
Topological Polar Surface Area	55.900 Å²
Heavy Atom Count	24
Formal Charge	1
Complexity	419.000
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	1

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2
IUPAC Name	3,8-diamino-5-ethyl-6-phenylphenanthridin-5-ium
InChIKey	QTANTQQOYSUMLC-UHFFFAOYSA-O
INCHI	1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
Isómeros SMILES	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N
PubChem CID	3624

ethidium - Moligand™ , CAS No.3546-21-2

Specifications