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Molecule
Ceftriaxone Disodium Hemiheptahydrate
CAS: 104376-79-6 · C18H24N8Na2O10S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104376-79-6
- Molecular Formula
- C18H24N8Na2O10S3
- Molecular Mass
- 654.62 g/mol
Identifiers
CAS Registry Number
104376-79-6
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.O.O.O.[Na].[Na]
InChI Key
UVEYQVBFLCMIMX-PMCOHIMVSA-N
InChI
InChI=1S/C18H18N8O7S3.2Na.3H2O/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);;;3*1H2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1
Names and Synonyms
- Ceftriaxone Disodium Hemiheptahydrate 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, hydrate (2:4:7), (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, hydrate (2:7), [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, hydrate (2:7), (6R,7R)- Synonym
- Ceftriaxone disodium hemiheptahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 654.62 g/mol | CAS Common Chemistry |
| 654.6170000000001 g/mol | RDKit | |
| 654.617 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.O | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N8O7S3.2Na.3H2O/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);;;3*1H2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVEYQVBFLCMIMX-PMCOHIMVSA-N | CAS Common Chemistry |
| Name | Ceftriaxone disodium hemiheptahydrate | CAS Common Chemistry |
| Heavy Atom Count | 41 | 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 | 313.67999999999995 Ų | RDKit |
| 313.68 Ų | RDKit | |
| LogP | -4.176329999999997 | RDKit |
| -4.1763 | RDKit | |
| Molar Refractivity | 152.84810000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 654.0572905280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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 = 654.62 g/mol. Edit any field — others recompute live.
