[9-(2-Carboxy-5-isothiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium , CAS No.4123010

CAS: 4123010 Cat. No.: C1064940 Molecular Weight: 444.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)O
• IUPAC Name: [9-(2-carboxy-5-isothiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• InChIKey: OBYNJKLOYWCXEP-UHFFFAOYSA-O
• INCHI: 1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3/p+1
• Molecular Weight: 444.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

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

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 444.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 444.138 Da
• Monoisotopic Mass: 444.138 Da
• Topological Polar Surface Area: 97.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 1
• Complexity: 910.000
• 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