Formula of Russig's blue (C22H16O4)
Identification of Russig's blue Chemical Compound
Chemical Formula | C22H16O4 |
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Molecular Weight | 344.36004 g/mol |
IUPAC Name | 4-methoxy-2-(4-methoxy-1-oxo-1,2-dihydronaphthalen-2-ylidene)-1,2-dihydronaphthalen-1-one |
SMILES String | COC1=CC(C(=O)c2ccccc12)=C4C=C(OC)c3ccccc3C4=O |
InChI | InChI=1S/C22H16O4/c1-25-19-11-17(21(23)15-9-5-3-7-13(15)19)18-12-20(26-2)14-8-4-6-10-16(14)22(18)24/h3-12H,1-2H3/b18-17+ |
InChIKey | YFBWJVYUOPVVRG-ISLYRVAYSA-N |
Chemical Formula Description
The Russig's blue molecule contains a total of 42 atom(s). There are 16 Hydrogen atom(s), 22 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of Russig's blue can therefore be written as:
C22H16O4
The chemical formula of Russig's blue shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Russig's blue Molecule
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Structure Data File (SDF/MOL File) of Russig's blue
The structure data file (SDF/MOL File) of Russig's blue is available for download in the SDF page of Russig's blue providing the information about the atoms, bonds, connectivity and coordinates of Russig's blue, which is not completely available in the chemical formula representation. The Russig's blue structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Russig's blue
The chemical structure image of Russig's blue is available in chemical structure page of Russig's blue, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Russig's blue and the chemical bonds that hold the atoms together.
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Molecular weight of Russig's blue
The molecular weight of Russig's blue is available in molecular weight page of Russig's blue, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Russig's blue.
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InChI (IUPAC International Chemical Identifier) information of Russig's blue
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Russig's blue is:
InChI=1S/C22H16O4/c1-25-19-11-17(21(23)15-9-5-3-7-13(15)19)18-12-20(26-2)14-8-4-6-10-16(14)22(18)24/h3-12H,1-2H3/b18-17+
It can provide a standard way to encode the molecular information of Russig's blue to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Russig's blue is:
InChIKey=YFBWJVYUOPVVRG-ISLYRVAYSA-N
The InChIKey may allow easier web searches for Russig's blue, but it needs to be linked to the full InChI to get back to the original structure of the Russig's blue since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Russig's blue
The Russig's blue compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Russig's blue including the registry numbers is given below, if available:
- 1244-92-4
- 1(2H)-Naphthalenone, 4-methoxy-2-(4-methoxy-1-oxo-2(1H)-naphthalenylidene)-
- [.DELTA.2,2'(1H,1'H)-Binaphthalene]-1,1'-dione, 4,4'-dimethoxy-
- (2E)-4-methoxy-2-(4-methoxy-1-oxonaphthalen-2-ylidene)naphthalen-1-one
- 4,4'-Dimethoxy-1,1'-dioxo-(1,1',2,2')-tetrahydro-2,2'-binaphthylidene
- Russig's blue
Russig's blue Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Russig's blue? |
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C22H16O4 |
How many atoms and what are they in the Russig's blue structure? |
42 atom(s) - 16 Hydrogen atom(s), 22 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what are they in the Russig's blue structure? |
45 bond(s) - 29 non-H bond(s), 17 multiple bond(s), 2 rotatable bond(s), 5 double bond(s), 12 aromatic bond(s), 4 six-membered ring(s), 2 ten-membered ring(s), 2 ketone(s) (aromatic), and 2 ether(s) (aliphatic) |
What’s the molecular weight of Russig's blue? |
344.36004 g/mol |
What’s the SMILES string of Russig's blue? |
COC1=CC(C(=O)c2ccccc12)=C4C=C(OC)c3ccccc3C4=O |
What’s the InChI of Russig's blue? |
InChI=1S/C22H16O4/c1-25-19-11-17(21(23)15-9-5-3-7-13(15)19)18-12-20(26-2)14-8-4-6-10-16(14)22(18)24/h3-12H,1-2H3/b18-17+ |
What’s the InChIKey of Russig's blue? |
YFBWJVYUOPVVRG-ISLYRVAYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).