About sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate
sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate (PubChem CID 59821820) has the molecular formula C18H38N3NaO4+2
and a molecular weight of 383.51 g/mol. Its IUPAC name is sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate.
Molecular Properties
| Compound Name | sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate |
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| PubChem CID | 59821820 |
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| Molecular Formula | C18H38N3NaO4+2 |
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| Molecular Weight | 383.51 g/mol |
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| Exact Mass | 383.27 |
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| IUPAC Name | sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate |
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| SMILES | CCC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-].[Na+] |
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| InChI | InChI=1S/C18H37N3O4.Na/c1-9-14(16(23)24)10-18(2,3)17(25)19-13-21(7,8)12-15(22)11-20(4,5)6;/h14-15,22H,9-13H2,1-8H3;/q;+1/p+1 |
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| InChIKey | UZDFIGRYGZDSES-UHFFFAOYSA-O |
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| XLogP | -3.60 |
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| TPSA | 89.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 26 |
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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 | 383.51 |
| LogP ≤ 5 | -3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate?
The IUPAC name of sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate (CID 59821820) is sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate?
The canonical SMILES for sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate is CCC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate?
The InChIKey is UZDFIGRYGZDSES-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H37N3O4.Na/c1-9-14(16(23)24)10-18(2,3)17(25)19-13-21(7,8)12-15(22)11-20(4,5)6;/h14-15,22H,9-13H2,1-8H3;/q;+1/p+1.
What are the key properties of sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate?
sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate has a molecular weight of 383.51 g/mol, XLogP of -3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-5-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-4,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 59821820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).