Database / Pharmaceutical impurity
Pharmaceutical impurityPiperacilloic Acid-Piperacillin Dimer Disodium Salt
Piperacilloic Acid-Piperacillin Dimer Disodium Salt is listed in the pharmaceutical impurity collection. Its represented structure has formula C46H52N10Na2O14S2 and a calculated molecular weight of 1079.09 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Piperacilloic Acid-Piperacillin Dimer Disodium Salt
- Common name
- Piperacilloic Acid-Piperacillin Dimer Disodium Salt
- Chemical name
- Not available
- CAS
- Not available
- SMILES
- CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O][Na])[C@H]2SC(C)(C)C(C(=O)[O][Na])N2C(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](NC(=O)N4CCN(CC)C(=O)C4=O)c4ccccc4)[C@H]3SC2(C)C)c2ccccc2)C(=O)C1=O
- InChI
- InChI=1S/C46H54N10O14S2.2Na/c1-7-51-19-21-53(37(63)35(51)61)43(69)49-25(23-15-11-9-12-16-23)31(57)47-27-33(59)55-29(45(3,4)71-39(27)55)34(60)56-30(42(67)68)46(5,6)72-40(56)28(41(65)66)48-32(58)26(24-17-13-10-14-18-24)50-44(70)54-22-20-52(8-2)36(62)38(54)64;;/h9-18,25-30,39-40H,7-8,19-22H2,1-6H3,(H,47,57)(H,48,58)(H,49,69)(H,50,70)(H,65,66)(H,67,68);;/q;2*+1/p-2/t25-,26+,27-,28-,29+,30?,39-,40-;;/m1../s1
- InChIKey
- AQULOHDTVLGBNZ-JSUNHCEZSA-L
- Associated API
- Piperacillin
Record ID: A0257112ae98e
Computed properties
C46H52N10Na2O14S2 Molecular formula
1,079.092 g/molMolecular weight
1,078.2901 DaMonoisotopic exact mass
290.86 ŲTopological polar surface area
-1.3964 Calculated LogP (Wildman–Crippen)
263.1008 cm³/molMolar refractivity (Wildman–Crippen)
16 countHydrogen-bond acceptors
4 countHydrogen-bond donors
Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.
Molecular descriptor profile
Structural feature counts
Element composition
Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.
Radar values and percentile reference
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 1,079.092 | 98.97 |
| Calculated LogP (Wildman–Crippen) | -1.3964 | 5.86 |
| Topological polar surface area | 290.86 | 98.48 |
| Hydrogen-bond acceptors | 16 | 98.65 |
| Hydrogen-bond donors | 4 | 89.70 |
| Rotatable bonds (strict) | 14 | 95.92 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C46H52N10Na2O14S2 | dimensionless |
| Molecular weight | 1,079.092 | g/mol |
| Monoisotopic exact mass | 1,078.2901 | Da |
| Topological polar surface area | 290.86 | Ų |
| Calculated LogP (Wildman–Crippen) | -1.3964 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 263.1008 | cm³/mol |
| Hydrogen-bond acceptors | 16 | count |
| Hydrogen-bond donors | 4 | count |
| Rotatable bonds (strict) | 14 | count |
| Heavy atoms | 74 | count |
| Heteroatoms | 28 | count |
| Rings | 7 | count |
| Aromatic rings | 2 | count |
| Aliphatic rings | 5 | count |
| Saturated rings | 5 | count |
| Aromatic heterocycles | 0 | count |
| Aliphatic heterocycles | 5 | count |
| Saturated heterocycles | 5 | count |
| Aromatic carbocycles | 2 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0.4783 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 1 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 8 | count |
| Unspecified atom stereocenters | 1 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 469.5621 | Ų |
| Valence electrons | 384 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 2,654.1081 | index |
| Balaban J | 1.153 | index |
Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.
Toxicological services and resources for Piperacilloic Acid-Piperacillin Dimer Disodium Salt
Qualification and safety assessment of Piperacilloic Acid-Piperacillin Dimer Disodium Salt
Explore toxicological qualification of Piperacilloic Acid-Piperacillin Dimer Disodium Salt and ICH M7 mutagenic impurity assessment of Piperacilloic Acid-Piperacillin Dimer Disodium Salt for evaluation of this impurity in its pharmaceutical context.
Where data gaps need to be addressed, resources include read-across assessment for Piperacilloic Acid-Piperacillin Dimer Disodium Salt and acceptable intake and limit justification for Piperacilloic Acid-Piperacillin Dimer Disodium Salt. The relevant approach depends on the available evidence, exposure and duration of use.
Related Altox services and technical resources
- ICH M7 Mutagenic Impurity Assessment
- Genotoxic Impurity Risk Assessment
- (Q)SAR Mutagenicity Assessment
- Mutagenic and Non-Mutagenic Impurity Assessment
- Toxicological Qualification of Impurities and Degradation Products
- Toxicological Read-Across Assessment
- Impurity Specification Setting and Limit Justification
- Acceptable Intake (AI) Assessment and Limit Derivation
Identity sources and calculation method
Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.
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