Back to Search
Molecule
Ceftriaxone Sodium
CAS: 74578-69-1 · C18H18N8Na2O7S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74578-69-1
- Molecular Formula
- C18H18N8Na2O7S3
- Molecular Mass
- 600.57 g/mol
Identifiers
CAS Registry Number
74578-69-1
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1.[Na].[Na]
InChI Key
VUGBLGCUPUUDOI-BBJOQENWSA-N
InChI
InChI=1S/C18H18N8O7S3.2Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;/b24-8-;;/t9-,15-;;/m1../s1
Names and Synonyms
- Ceftriaxone Sodium Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, sodium salt (1:2), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, disodium salt, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, disodium salt, (6R,7R)- Synonym
- Ro 13-9904 Synonym
- Ceftriaxone sodium Synonym
- Rocephin Synonym
- Cephtriaxone Synonym
- Cefatriaxone Synonym
- X 13-9904 Synonym
- Ceftriaxone disodium Synonym
- Longaceph Synonym
- Ceftriaxone disodium salt Synonym
- Lendacin Synonym
- Disodium ceftriaxone Synonym
- Tartriakson Synonym
- Acantex Synonym
- Monocef Synonym
- Oframax Synonym
- Sefirom Synonym
- Cefotrix Synonym
- Cefexone Synonym
- Aventriax Synonym
- Mesporin Synonym
- Rochephin Synonym
- Ceroneed Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 600.57 g/mol | CAS Common Chemistry |
| 600.5720000000001 g/mol | RDKit | |
| 600.572 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NC(=O)C(=O)NN2C)CSC3N1C(=O)C3NC(=O)C(=NOC)C=4N=C(SC4)N | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N8O7S3.2Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;/b24-8-;;/t9-,15-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUGBLGCUPUUDOI-BBJOQENWSA-N | CAS Common Chemistry |
| Name | Ceftriaxone sodium | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 219.17999999999998 Ų | RDKit |
| 219.18 Ų | RDKit | |
| 222.37 Ų | chempirical lib | |
| LogP | -1.7022299999999975 | RDKit |
| -1.7022 | RDKit | |
| Molar Refractivity | 142.00669999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 600.025596476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
External Resources
Convert
Quick conversion
MW = 600.57 g/mol. Edit any field — others recompute live.
