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Chemistry

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

Merocyanine Dye
1 2D Structure

Merocyanine Dye

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.)


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