About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium (PubChem CID 87850126) has the molecular formula C21H43N3O4+2
and a molecular weight of 401.59 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium.
Molecular Properties
| Compound Name | [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium |
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| PubChem CID | 87850126 |
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| Molecular Formula | C21H43N3O4+2 |
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| Molecular Weight | 401.59 g/mol |
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| Exact Mass | 401.32 |
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| IUPAC Name | [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium |
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| SMILES | C=C(C)C(=O)OCC(O)C[N+](C)(C)C.C=CC(=O)NC(C)(C)CC[N+](C)(C)C |
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| InChI | InChI=1S/C11H22N2O.C10H20NO3/c1-7-10(14)12-11(2,3)8-9-13(4,5)6;1-8(2)10(13)14-7-9(12)6-11(3,4)5/h7H,1,8-9H2,2-6H3;9,12H,1,6-7H2,2-5H3/q;+1/p+1 |
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| InChIKey | LWRAPYIUZINXPQ-UHFFFAOYSA-O |
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| XLogP | 1.34 |
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| TPSA | 75.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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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 | 401.59 |
| LogP ≤ 5 | 1.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium (CID 87850126) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium is C=C(C)C(=O)OCC(O)C[N+](C)(C)C.C=CC(=O)NC(C)(C)CC[N+](C)(C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
The InChIKey is LWRAPYIUZINXPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O.C10H20NO3/c1-7-10(14)12-11(2,3)8-9-13(4,5)6;1-8(2)10(13)14-7-9(12)6-11(3,4)5/h7H,1,8-9H2,2-6H3;9,12H,1,6-7H2,2-5H3/q;+1/p+1.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium has a molecular weight of 401.59 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium is sourced from PubChem (CID 87850126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).