About [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
[3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid (PubChem CID 174763518) has the molecular formula C18H28N2O11S
and a molecular weight of 480.49 g/mol. Its IUPAC name is [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid.
Molecular Properties
| Compound Name | [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid |
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| PubChem CID | 174763518 |
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| Molecular Formula | C18H28N2O11S |
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| Molecular Weight | 480.49 g/mol |
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| Exact Mass | 480.14 |
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| IUPAC Name | [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid |
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| SMILES | C=CC(=O)OC(CCN)(OC(=O)C=C)OC(=O)C=C.COC(=O)C(C)(N(C)C)S(=O)(=O)O |
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| InChI | InChI=1S/C12H15NO6.C6H13NO5S/c1-4-9(14)17-12(7-8-13,18-10(15)5-2)19-11(16)6-3;1-6(7(2)3,5(8)12-4)13(9,10)11/h4-6H,1-3,7-8,13H2;1-4H3,(H,9,10,11) |
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| InChIKey | CTCZLQIDIMJOMQ-UHFFFAOYSA-N |
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| XLogP | -0.50 |
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| TPSA | 188.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.49 |
| LogP ≤ 5 | -0.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The IUPAC name of [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid (CID 174763518) is [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The canonical SMILES for [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid is C=CC(=O)OC(CCN)(OC(=O)C=C)OC(=O)C=C.COC(=O)C(C)(N(C)C)S(=O)(=O)O.
What is the InChIKey of [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The InChIKey is CTCZLQIDIMJOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6.C6H13NO5S/c1-4-9(14)17-12(7-8-13,18-10(15)5-2)19-11(16)6-3;1-6(7(2)3,5(8)12-4)13(9,10)11/h4-6H,1-3,7-8,13H2;1-4H3,(H,9,10,11).
What are the key properties of [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
[3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid has a molecular weight of 480.49 g/mol, XLogP of -0.50, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 174763518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).