About octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal
octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal (PubChem CID 160959060) has the molecular formula C19H40Na8O26S6+2
and a molecular weight of 1060.83 g/mol. Its IUPAC name is octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal.
Molecular Properties
| Compound Name | octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal |
|---|
| PubChem CID | 160959060 |
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| Molecular Formula | C19H40Na8O26S6+2 |
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| Molecular Weight | 1060.83 g/mol |
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| Exact Mass | 1059.93 |
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| IUPAC Name | octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal |
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| SMILES | C=O.CC=O.CCC=O.CCCC=O.O=CCCC=O.O=CCCCC=O.O=S([O-])O.O=S([O-])O.O=S([O-])O.O=S([O-])O.O=S([O-])O.O=S([O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |
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| InChI | InChI=1S/C5H8O2.C4H6O2.C4H8O.C3H6O.C2H4O.CH2O.8Na.6H2O3S/c6-4-2-1-3-5-7;5-3-1-2-4-6;1-2-3-4-5;1-2-3-4;1-2-3;1-2;;;;;;;;;6*1-4(2)3/h4-5H,1-3H2;3-4H,1-2H2;4H,2-3H2,1H3;3H,2H2,1H3;2H,1H3;1H2;;;;;;;;;6*(H2,1,2,3)/q;;;;;;8*+1;;;;;;/p-6 |
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| InChIKey | WJAJOZKIDKIQBN-UHFFFAOYSA-H |
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| XLogP | -25.62 |
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| TPSA | 498.72 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1060.83 |
| LogP ≤ 5 | -25.62 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal?
The IUPAC name of octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal (CID 160959060) is octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal.
What is the SMILES notation for octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal?
The canonical SMILES for octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal is C=O.CC=O.CCC=O.CCCC=O.O=CCCC=O.O=CCCCC=O.O=S([O-])O.O=S([O-])O.O=S([O-])O.O=S([O-])O.O=S([O-])O.O=S([O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal?
The InChIKey is WJAJOZKIDKIQBN-UHFFFAOYSA-H. The full InChI is InChI=1S/C5H8O2.C4H6O2.C4H8O.C3H6O.C2H4O.CH2O.8Na.6H2O3S/c6-4-2-1-3-5-7;5-3-1-2-4-6;1-2-3-4-5;1-2-3-4;1-2-3;1-2;;;;;;;;;6*1-4(2)3/h4-5H,1-3H2;3-4H,1-2H2;4H,2-3H2,1H3;3H,2H2,1H3;2H,1H3;1H2;;;;;;;;;6*(H2,1,2,3)/q;;;;;;8*+1;;;;;;/p-6.
What are the key properties of octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal?
octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal has a molecular weight of 1060.83 g/mol, XLogP of -25.62, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;acetaldehyde;butanal;butanedial;formaldehyde;hydrogen sulfite;pentanedial;propanal is sourced from PubChem (CID 160959060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).