About sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate
sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate (PubChem CID 175528027) has the molecular formula C22H26NNaO6S
and a molecular weight of 455.51 g/mol. Its IUPAC name is sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate.
Molecular Properties
| Compound Name | sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate |
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| PubChem CID | 175528027 |
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| Molecular Formula | C22H26NNaO6S |
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| Molecular Weight | 455.51 g/mol |
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| Exact Mass | 455.14 |
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| IUPAC Name | sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate |
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| SMILES | C[N+](C)(C)c1ccc(/C=C/C=O)cc1.Cc1ccc(/C=C/C=O)cc1.O=S(=O)([O-])[O-].[Na+] |
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| InChI | InChI=1S/C12H16NO.C10H10O.Na.H2O4S/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-9-4-6-10(7-5-9)3-2-8-11;;1-5(2,3)4/h4-10H,1-3H3;2-8H,1H3;;(H2,1,2,3,4)/q+1;;+1;/p-2/b5-4+;3-2+;; |
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| InChIKey | KPFZIGJYBQYEKF-HQXXGBCWSA-L |
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| XLogP | -0.03 |
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| TPSA | 114.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.51 |
| LogP ≤ 5 | -0.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
The IUPAC name of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate (CID 175528027) is sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate.
What is the SMILES notation for sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
The canonical SMILES for sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate is C[N+](C)(C)c1ccc(/C=C/C=O)cc1.Cc1ccc(/C=C/C=O)cc1.O=S(=O)([O-])[O-].[Na+].
What is the InChIKey of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
The InChIKey is KPFZIGJYBQYEKF-HQXXGBCWSA-L. The full InChI is InChI=1S/C12H16NO.C10H10O.Na.H2O4S/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14;1-9-4-6-10(7-5-9)3-2-8-11;;1-5(2,3)4/h4-10H,1-3H3;2-8H,1H3;;(H2,1,2,3,4)/q+1;;+1;/p-2/b5-4+;3-2+;;.
What are the key properties of sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate?
sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate has a molecular weight of 455.51 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-3-(4-methylphenyl)prop-2-enal;trimethyl-[4-[(E)-3-oxoprop-1-enyl]phenyl]azanium;sulfate is sourced from PubChem (CID 175528027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).