Solvent Red 197 - Biological stain , CAS No.52372-39-1

CAS: 52372-39-1 Cat. No.: S299037 Molecular Weight: 381.44 EC Number: 257-885-3 PubChem CID: 104185

GRADE & PURITY Biological Stain

Synonyms

SCHEMBL2390884 | 3-(Diethylamino)-7-imino-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile | EINECS 257-885-3 | 3-(Diethylamino)-7-imino-7H-(1)benzopyrano(3',2':3,4)pyrido(1,2-a)benzimidazole-6-carbonitrile | AKOS004090572 | 3-(Diethy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL2390884 | 3-(Diethylamino)-7-imino-7H-[1]benzopyrano[3', 2':3, 4]pyrido[1, 2-a]benzimidazole-6-carbonitrile | EINECS 257-885-3 | 3-(Diethylamino)-7-imino-7H-(1)benzopyrano(3', 2':3, 4)pyrido(1, 2-a)benzimidazole-6-carbonitrile | AKOS004090572 | 3-(Diethy

Specifications & Purity

Biological stain

Storage

Room temperature

Shipped In

Normal

Grade

Biological Stain

Names and Identifiers

• Pubchem Sid: 504756560
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756560
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C=C3C(=C(C(=N)N4C3=NC5=CC=CC=C54)C#N)O2
• IUPAC Name: 17-(diethylamino)-11-imino-14-oxa-3,10-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaene-12-carbonitrile
• InChIKey: FXFIDVQMNRVEGQ-UHFFFAOYSA-N
• INCHI: 1S/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C=C3C(=C(C(=N)N4C3=NC5=CC=CC=C54)C#N)O2
• PubChem CID: 104185
• Molecular Weight: 381.44
• Reaxy-Rn: 1092311

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyranopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyranopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranopyridines
• Alternative Parents: 1-benzopyrans Imidazo[1,2-a]pyridines Benzimidazoles Dialkylarylamines Pyridines and derivatives N-substituted imidazoles Imidolactams Benzenoids Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyran - Pyranopyridine - 1-benzopyran - Benzimidazole - Imidazo[1,2-a]pyridine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-substituted imidazole - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Imidazole - Azole - Tertiary amine - Nitrile - Carbonitrile - Oxacycle - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 381.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 381.159 Da
• Monoisotopic Mass: 381.159 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 803.000
• 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