Molecular Weight of Ketotifen N-Oxide (C19H19NO2S)
Identification of Ketotifen N-Oxide Chemical Compound
| Chemical Formula | C19H19NO2S |
|---|---|
| Molecular Weight | 325.42466 g/mol |
| IUPAC Name | 1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidin-1-ium-1-olate |
| SMILES String | C[N+]1([O-])CCC(CC1)=C3c2ccccc2CC(=O)c4sccc34 |
| InChI | InChI=1S/C19H19NO2S/c1-20(22)9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-23-19/h2-5,8,11H,6-7,9-10,12H2,1H3/b18-13- |
| InChIKey | FDAHLWKMNJCURA-AQTBWJFISA-N |
Molecular Weight Description
The Ketotifen N-Oxide molecule consists of 19 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) - a total of 42 atom(s). The molecular weight of Ketotifen N-Oxide is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 325.42466 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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Additional Information for Identifying Ketotifen N-Oxide Molecule
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Structure Data File (SDF/MOL File) of Ketotifen N-Oxide
The structure data file (SDF/MOL File) of Ketotifen N-Oxide is available for download in the SDF page of Ketotifen N-Oxide, which provides the information on atoms, bonds, connectivity and coordinates of Ketotifen N-Oxide. The Ketotifen N-Oxide structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of Ketotifen N-Oxide
The molecular structure image of Ketotifen N-Oxide is available in chemical structure page of Ketotifen N-Oxide, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Ketotifen N-Oxide and the chemical bonds that hold the atoms together.
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Chemical formula of Ketotifen N-Oxide
The molecular formula of Ketotifen N-Oxide is given in chemical formula page of Ketotifen N-Oxide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of Ketotifen N-Oxide
In addition to the molecular weight information, the structural information of Ketotifen N-Oxide in a textual expression is available via InChi. The full standard InChI of Ketotifen N-Oxide is given below:
InChI=1S/C19H19NO2S/c1-20(22)9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-23-19/h2-5,8,11H,6-7,9-10,12H2,1H3/b18-13-
It can provide a way to encode the molecular information of Ketotifen N-Oxide 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 Ketotifen N-Oxide is:
InChIKey=FDAHLWKMNJCURA-AQTBWJFISA-N
It may allow easier web searches for Ketotifen N-Oxide. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Ketotifen N-Oxide as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Ketotifen N-Oxide
There may be different names of the Ketotifen N-Oxide compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- 4,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one N-Oxide
- 4,9-Dihydro-4-(1-methyl-1-oxido-4-piperidinylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one
- 1-METHYL-4-{8-OXO-6-THIATRICYCLO[8.4.0.0(3),?]TETRADECA-1(14),3(7),4,10,12-PENTAEN-2-YLIDENE}PIPERIDIN-1-IUM-1-OLATE
- 88456-70-6
- Ketotifen N-Oxide
Ketotifen N-Oxide Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of Ketotifen N-Oxide? |
|---|
| C19H19NO2S |
| How many atoms and what are the elements in the Ketotifen N-Oxide molecule? |
| 42 atom(s) - 19 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what types of bonds are in the Ketotifen N-Oxide structure? |
| 45 bond(s) - 26 non-H bond(s), 13 multiple bond(s), 2 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 seven-membered ring(s), 1 ten-membered ring(s), 1 eleven-membered ring(s), 1 ketone(s) (aromatic), 1 positively charged N, 1 quaternary N, and 1 Thiophene(s) |
| What’s the molar mass of Ketotifen N-Oxide? |
| 325.42466 g/mol |
| What’s the SMILES format of Ketotifen N-Oxide? |
| C[N+]1([O-])CCC(CC1)=C3c2ccccc2CC(=O)c4sccc34 |
| What’s the InChI format of Ketotifen N-Oxide? |
| InChI=1S/C19H19NO2S/c1-20(22)9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-23-19/h2-5,8,11H,6-7,9-10,12H2,1H3/b18-13- |
| What’s the InChIKey string of Ketotifen N-Oxide? |
| FDAHLWKMNJCURA-AQTBWJFISA-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).