About 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride
3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride (PubChem CID 139596003) has the molecular formula C22H48Cl3N5O3
and a molecular weight of 537.02 g/mol. Its IUPAC name is 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride.
Molecular Properties
| Compound Name | 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride |
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| PubChem CID | 139596003 |
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| Molecular Formula | C22H48Cl3N5O3 |
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| Molecular Weight | 537.02 g/mol |
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| Exact Mass | 535.28 |
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| IUPAC Name | 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride |
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| SMILES | C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].[Cl-] |
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| InChI | InChI=1S/C22H46N5O3.3ClH/c1-19(2)22(30)24-13-11-15-27(8,9)18-21(29)23-12-10-14-26(6,7)17-20(28)16-25(3,4)5;;;/h20,28H,1,10-18H2,2-9H3;3*1H/q+1;;;/p-1 |
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| InChIKey | LYUOAYWIBQJYDI-UHFFFAOYSA-M |
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| XLogP | -9.19 |
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| TPSA | 78.43 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.02 |
| LogP ≤ 5 | -9.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?
The IUPAC name of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride (CID 139596003) is 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride.
What is the SMILES notation for 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?
The canonical SMILES for 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride is C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?
The InChIKey is LYUOAYWIBQJYDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46N5O3.3ClH/c1-19(2)22(30)24-13-11-15-27(8,9)18-21(29)23-12-10-14-26(6,7)17-20(28)16-25(3,4)5;;;/h20,28H,1,10-18H2,2-9H3;3*1H/q+1;;;/p-1.
What are the key properties of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?
3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride has a molecular weight of 537.02 g/mol, XLogP of -9.19, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride is sourced from PubChem (CID 139596003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).