About [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 20579880) has the molecular formula C16H37N4O2+3
and a molecular weight of 317.50 g/mol. Its IUPAC name is [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
Molecular Properties
| Compound Name | [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium |
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| PubChem CID | 20579880 |
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| Molecular Formula | C16H37N4O2+3 |
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| Molecular Weight | 317.50 g/mol |
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| Exact Mass | 317.29 |
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| IUPAC Name | [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium |
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| SMILES | C=C(C)C(=O)NC[N+](C)(C)C[N+](C)(C)CC(O)C[N+](C)(C)C |
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| InChI | InChI=1S/C16H36N4O2/c1-14(2)16(22)17-12-20(8,9)13-19(6,7)11-15(21)10-18(3,4)5/h15,21H,1,10-13H2,2-9H3/q+2/p+1 |
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| InChIKey | SZTXMOINDHIMCV-UHFFFAOYSA-O |
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| XLogP | -0.19 |
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| TPSA | 49.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 22 |
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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 | 317.50 |
| LogP ≤ 5 | -0.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 20579880) is [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is C=C(C)C(=O)NC[N+](C)(C)C[N+](C)(C)CC(O)C[N+](C)(C)C.
What is the InChIKey of [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is SZTXMOINDHIMCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H36N4O2/c1-14(2)16(22)17-12-20(8,9)13-19(6,7)11-15(21)10-18(3,4)5/h15,21H,1,10-13H2,2-9H3/q+2/p+1.
What are the key properties of [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 317.50 g/mol, XLogP of -0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 20579880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).