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    Merocyanine Dye

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Merocyanine 540, 62796-23-0, Schembl611112, E78227
    Molecular Formula
    C26H32N3NaO6S2
    Molecular Weight
    569.7  g/mol
    InChI Key
    OSQUFVVXNRMSHL-UFZWEZEMSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
    2.1.2 InChI
    InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7-,23-15-;
    2.1.3 InChI Key
    OSQUFVVXNRMSHL-UFZWEZEMSA-M
    2.1.4 Canonical SMILES
    CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]
    2.1.5 Isomeric SMILES
    CCCCN1C(=O)C(=C/C=C\C=C/2\N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Mc 540

    2. Merocyanine 540

    3. Merocyanine Dye

    2.2.2 Depositor-Supplied Synonyms

    1. Merocyanine 540

    2. 62796-23-0

    3. Schembl611112

    4. E78227

    2.3 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 569.7 g/mol
    Molecular Formula C26H32N3NaO6S2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count12
    Exact Mass569.16302238 g/mol
    Monoisotopic Mass569.16302238 g/mol
    Topological Polar Surface Area151 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

    Fluorescent Dyes

    Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags. (See all compounds classified as Fluorescent Dyes.)

    Photosensitizing Agents

    Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms. (See all compounds classified as Photosensitizing Agents.)

    Radiation-Sensitizing Agents

    Drugs used to potentiate the effectiveness of radiation therapy in destroying unwanted cells. (See all compounds classified as Radiation-Sensitizing Agents.)