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Molecule
Piperacillin Sodium
CAS: 59703-84-3 · C23H27N5NaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59703-84-3
- Molecular Formula
- C23H27N5NaO7S
- Molecular Mass
- 540.55 g/mol
Identifiers
CAS Registry Number
59703-84-3
SMILES
CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.[Na]
InChI Key
HKKJNUJNRAREQR-IDYPWDAWSA-N
InChI
InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/t13-,14-,15+,20-;/m1./s1
Names and Synonyms
- Piperacillin Sodium Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:1), (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-[2α,5α,6β(S*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]phenylacetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)- Synonym
- T 1220 Synonym
- Piperacillin sodium Synonym
- Sodium piperacillin Synonym
- Piperacillin-Na Synonym
- Pentcillin Synonym
- CL 227193 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.55 g/mol | CAS Common Chemistry |
| 540.5540000000003 g/mol | RDKit | |
| 540.554 g/mol | RDKit | |
| 541.555 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C(NC(=O)N3C(=O)C(=O)N(CC)CC3)C=4C=CC=CC4)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/t13-,14-,15+,20-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HKKJNUJNRAREQR-IDYPWDAWSA-N | CAS Common Chemistry |
| Melting Point | 183-185 °C (decomp) | CAS Common Chemistry |
| Name | Piperacillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 163.40999999999997 Ų | RDKit |
| 163.41 Ų | RDKit | |
| LogP | 0.42360000000000236 | RDKit |
| 0.4236 | RDKit | |
| Molar Refractivity | 136.54739999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 540.1528884839998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 540.55 g/mol. Edit any field — others recompute live.
