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Molecule
Sepantronium Bromide
CAS: 781661-94-7 · C20H19BrN4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 781661-94-7
- Molecular Formula
- C20H19BrN4O3
- Molecular Mass
- 443.30 g/mol
Identifiers
CAS Registry Number
781661-94-7
SMILES
COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChI Key
QBIYUDDJPRGKNJ-UHFFFAOYSA-M
InChI
InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Sepantronium Bromide Common Name
- 1H-Naphth[2,3-d]imidazolium, 4,9-dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(2-pyrazinylmethyl)-, bromide (1:1) Synonym
- 1H-Naphth[2,3-d]imidazolium, 4,9-dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazinylmethyl)-, bromide Synonym
- YM 155 Synonym
- Sepantronium bromide Synonym
- 11-(2-Methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho(2,3-d)imidazolium bromide Synonym
- 1-(2-Methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho(2,3-d)imidazolium bromide Synonym
- YM 155 monobromide Synonym
- [1-(2-Methoxyethyl)-2-methyl-4,9-dioxo-3- (pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho[2,3-d] imidazolium bromide] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.30 g/mol | CAS Common Chemistry |
| 443.30100000000016 g/mol | RDKit | |
| 443.301 g/mol | RDKit | |
| 444.309 g/mol | chempirical lib | |
| Canonical SMILES | [Br-].O=C1C=2C=CC=CC2C(=O)C3=C1N(C(=[N+]3CC4=NC=CN=C4)C)CCOC | CAS Common Chemistry |
| InChI | InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QBIYUDDJPRGKNJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Sepantronium bromide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.96000000000001 Ų | RDKit |
| 77.96 Ų | RDKit | |
| LogP | -1.6518799999999974 | RDKit |
| -1.6519 | RDKit | |
| Molar Refractivity | 95.68100000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 442.06405256799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 443.30 g/mol. Edit any field — others recompute live.
