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Molecule
Homatropine Methobromide
CAS: 80-49-9 · C17H24BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-49-9
- Molecular Formula
- C17H24BrNO3
- Molecular Mass
- 370.29 g/mol
Identifiers
CAS Registry Number
80-49-9
SMILES
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-]
InChI Key
FUFVKLQESJNNAN-RIMUKSHENA-M
InChI
InChI=1/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?;
Names and Synonyms
- Homatropine Methobromide Common Name
- 8-Azoniabicyclo[3.2.1]octane, 3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-, bromide (1:1), (3-endo)- Synonym
- 8-Methylhomatropinium bromide Synonym
- 1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, bromide, mandelate Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-[(hydroxyphenylacetyl)oxy]-8,8-dimethyl-, bromide, endo-(±)- Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-[(hydroxyphenylacetyl)oxy]-8,8-dimethyl-, bromide, (3-endo)- Synonym
- Arkitropin Synonym
- Camatropine Synonym
- Esopin Synonym
- Homapin Synonym
- Homatromide Synonym
- Homatropine methylbromide Synonym
- Malcotran Synonym
- Mesopin Synonym
- Methatropin Synonym
- Methylhomatropine bromide Synonym
- Novatrin Synonym
- Novatrine Synonym
- Novatropine Synonym
- Sed-Tems Synonym
- Sethyl Synonym
- Tropinium methobromide mandelate Synonym
- Methylhomatropinium bromide Synonym
- Homatropine methobromide Synonym
- Methylhomatropine hydrobromide Synonym
- Helbatropin Synonym
- Novatropin Synonym
- Homatrocel Synonym
- Homatropil Synonym
- Homolone Synonym
- Methatropine Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-[(hydroxyphenylacetyl)oxy]-8,8-dimethyl-, bromide, endo- Synonym
- NSC 34399 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.29 g/mol | CAS Common Chemistry |
| 370.28700000000003 g/mol | RDKit | |
| 370.287 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC(C1)[N+]2(C)C)C(O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?; | CAS Common Chemistry |
| InChI Key | InChIKey=FUFVKLQESJNNAN-RIMUKSHENA-M | CAS Common Chemistry |
| Melting Point | 191-192 °C (decomp) | CAS Common Chemistry |
| Name | Homatropine methobromide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.9629999999999976 | RDKit |
| -0.963 | RDKit | |
| Molar Refractivity | 79.43420000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 369.093955728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 370.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H24BrNO3.
