About sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate
sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate (PubChem CID 71315176) has the molecular formula C12H18N3NaO4S
and a molecular weight of 329.39 g/mol. Its IUPAC name is sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate.
Molecular Properties
| Compound Name | sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate |
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| PubChem CID | 71315176 |
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| Molecular Formula | C12H18N3NaO4S |
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| Molecular Weight | 329.39 g/mol |
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| Exact Mass | 329.13 |
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| IUPAC Name | sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate |
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| SMILES | [2H]C([2H])([2H])N(Cc1ccc(CSCCN/C([O-])=C/[N+](=O)[O-])o1)C([2H])([2H])[2H].[Na+] |
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| InChI | InChI=1S/C12H19N3O4S.Na/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18;/h3-4,8,13,16H,5-7,9H2,1-2H3;/q;+1/p-1/b12-8-;/i1D3,2D3; |
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| InChIKey | YWETXBRGXAEYGG-UCIBPVMSSA-M |
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| XLogP | -2.40 |
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| TPSA | 94.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 21 |
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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 | 329.39 |
| LogP ≤ 5 | -2.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate?
The IUPAC name of sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate (CID 71315176) is sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate.
What is the SMILES notation for sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate?
The canonical SMILES for sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate is [2H]C([2H])([2H])N(Cc1ccc(CSCCN/C([O-])=C/[N+](=O)[O-])o1)C([2H])([2H])[2H].[Na+].
What is the InChIKey of sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate?
The InChIKey is YWETXBRGXAEYGG-UCIBPVMSSA-M. The full InChI is InChI=1S/C12H19N3O4S.Na/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18;/h3-4,8,13,16H,5-7,9H2,1-2H3;/q;+1/p-1/b12-8-;/i1D3,2D3;.
What are the key properties of sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate?
sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate has a molecular weight of 329.39 g/mol, XLogP of -2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-[2-[[5-[[bis(trideuteriomethyl)amino]methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate is sourced from PubChem (CID 71315176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).