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Molecule
Xylometazoline Hydrochloride
CAS: 1218-35-5 · C16H25ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1218-35-5
- Molecular Formula
- C16H25ClN2
- Molecular Mass
- 280.84 g/mol
Identifiers
CAS Registry Number
1218-35-5
SMILES
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
InChI Key
YGWFCQYETHJKNX-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H
Names and Synonyms
- Xylometazoline Hydrochloride Synonym
- 1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, hydrochloride (1:1) Synonym
- 2-Imidazoline, 2-(4-tert-butyl-2,6-dimethylbenzyl)-, monohydrochloride Synonym
- 1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, monohydrochloride Synonym
- Otrivin hydrochloride Synonym
- Otrivine hydrochloride Synonym
- Xylometazoline hydrochloride Synonym
- Otrivine Synonym
- Galazolin Synonym
- Novorin Synonym
- Neo-Synephrine II Synonym
- Therapin Synonym
- Olynth Synonym
- Neo-Rinoleina Synonym
- Xymelin Synonym
- Brizolin Synonym
- Rhinex Synonym
- Rhinostop Synonym
- Oxymetalozine hydrochloride Synonym
- Nasoferm Synonym
- Blox 4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.84 g/mol | CAS Common Chemistry |
| 280.8429999999999 g/mol | RDKit | |
| 280.843 g/mol | RDKit | |
| Canonical SMILES | Cl.N1=C(NCC1)CC=2C(=CC(=CC2C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YGWFCQYETHJKNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Xylometazoline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 3.566940000000003 | RDKit |
| 3.5669 | RDKit | |
| Molar Refractivity | 85.87270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 280.17062648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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 = 280.84 g/mol. Edit any field — others recompute live.
