Database / API & reference standards
API & reference standardsStilbamidine Diisetionate
Stilbamidine Diisetionate is listed in the API and reference-standard collection under CAS 140-59-0. Its represented structure has formula C20H28N4O8S2 and a calculated molecular weight of 516.60 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Stilbamidine Diisetionate
- Common name
- Stilbamidine Diisetionate
- Chemical name
- 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
- CAS
- 140-59-0
- SMILES
- N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
- InChI
- InChI=1S/C16H16N4.2C2H6O4S/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;2*3-1-2-7(4,5)6/h1-10H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b2-1+;;
- InChIKey
- DXBSRDIXJYTKNV-SEPHDYHBSA-N
- Associated API
- Stilbamidine Diisetionate
Record ID: A4402f974fb38
Computed properties
C20H28N4O8S2 Molecular formula
516.598 g/molMolecular weight
516.1349 DaMonoisotopic exact mass
248.94 ŲTopological polar surface area
0.1581 Calculated LogP (Wildman–Crippen)
130.847 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
8 countHydrogen-bond donors
Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 3 disconnected components. Calculations retain all represented components.
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 | 516.598 | 86.62 |
| Calculated LogP (Wildman–Crippen) | 0.1581 | 15.45 |
| Topological polar surface area | 248.94 | 97.71 |
| Hydrogen-bond acceptors | 8 | 87.87 |
| Hydrogen-bond donors | 8 | 98.12 |
| Rotatable bonds (strict) | 8 | 82.26 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C20H28N4O8S2 | dimensionless |
| Molecular weight | 516.598 | g/mol |
| Monoisotopic exact mass | 516.1349 | Da |
| Topological polar surface area | 248.94 | Ų |
| Calculated LogP (Wildman–Crippen) | 0.1581 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 130.847 | cm³/mol |
| Hydrogen-bond acceptors | 8 | count |
| Hydrogen-bond donors | 8 | count |
| Rotatable bonds (strict) | 8 | count |
| Heavy atoms | 34 | count |
| Heteroatoms | 14 | count |
| Rings | 2 | count |
| Aromatic rings | 2 | count |
| Aliphatic rings | 0 | count |
| Saturated rings | 0 | count |
| Aromatic heterocycles | 0 | count |
| Aliphatic heterocycles | 0 | count |
| Saturated heterocycles | 0 | count |
| Aromatic carbocycles | 2 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0.2 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 3 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 0 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 197.6263 | Ų |
| Valence electrons | 188 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 1,068.5591 | index |
| Balaban J | 0 | 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 Stilbamidine Diisetionate
PDE, HBEL and impurity assessment for Stilbamidine Diisetionate
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Related Altox services and technical resources
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- PDE report
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- Permitted daily exposure
- HBEL value
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- Ames prediction and ICH M7 assessment
- Genotoxic impurity assessment
- Mutagenic impurity assessment
- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
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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