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Molecule
Esomeprazole Sodium
CAS: 161796-78-7 · C17H19N3NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161796-78-7
- Molecular Formula
- C17H19N3NaO3S
- Molecular Mass
- 368.41 g/mol
Identifiers
CAS Registry Number
161796-78-7
SMILES
COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.[Na]
InChI Key
HVAJOLFRLWQQQL-JIDHJSLPSA-N
InChI
InChI=1S/C17H19N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3,(H,19,20);/t24-;/m0./s1
Names and Synonyms
- Esomeprazole Sodium Synonym
- 1H-Benzimidazole, 6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodium salt (1:1) Synonym
- 1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodium salt, (S)- Synonym
- 1H-Benzimidazole, 5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodium salt Synonym
- Esomeprazole sodium Synonym
- H 199/18 sodium Synonym
- S-Omeprazole sodium Synonym
- (S)-Omeprazole sodium Synonym
- Esomeprazole sodium salt Synonym
- (S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.41 g/mol | CAS Common Chemistry |
| 368.4140000000001 g/mol | RDKit | |
| 368.414 g/mol | RDKit | |
| 370.423 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3,(H,19,20);/t24-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HVAJOLFRLWQQQL-JIDHJSLPSA-N | CAS Common Chemistry |
| Melting Point | 156 °C (approx) | CAS Common Chemistry |
| Name | Esomeprazole sodium | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.1 Ų | RDKit |
| LogP | 2.5189399999999997 | RDKit |
| 2.5189 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 98.77510000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 368.10448174800007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 368.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3NaO3S.
