5(6)-Carboxy-X-rhodamineN-succinimidylester - ≥95% , CAS No.56846391

CAS: 56846391 Cat. No.: C963695 Molecular Weight: 631.700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C(C36C7=C(C=C(C=C7)C(=O)ON8C(=O)CCC8=O)C(=O)O6)C=C9CCCN1C9=C5CCC1
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate
• InChIKey: CMUKTYXAAQXJCU-UHFFFAOYSA-N
• INCHI: 1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-35(43)22-9-10-26-25(17-22)36(44)46-37(26)27-18-20-5-1-13-38-15-3-7-23(31(20)38)33(27)45-34-24-8-4-16-39-14-2-6-21(32(24)39)19-28(34)37/h9-10,17-19H,1-8,11-16H2
• Molecular Weight: 631.700

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: M-phthalic acid and derivatives Diarylethers Phthalides Hydroquinolines Benzofuranones Isobenzofurans Dialkylarylamines Aralkylamines Pyrrolidine-2-ones Dicarboximides Amino acids and derivatives Lactones Lactams Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Meta_phthalic_acid - Diaryl ether - Benzofuranone - Tetrahydroquinoline - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Dialkylarylamine - Aralkylamine - Pyrrolidone - Benzenoid - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Amino acid or derivatives - Tertiary amine - Lactone - Lactam - Carboxylic acid ester - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 631.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 631.232 Da
• Monoisotopic Mass: 631.232 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1290.000
• 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