About 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (PubChem CID 19837412) has the molecular formula C27H54Cl2N4O2
and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.
Molecular Properties
| Compound Name | 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride |
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| PubChem CID | 19837412 |
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| Molecular Formula | C27H54Cl2N4O2 |
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| Molecular Weight | 537.66 g/mol |
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| Exact Mass | 536.36 |
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| IUPAC Name | 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride |
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| SMILES | CCCCCCCCCCCC[N+](C)(CC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-] |
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| InChI | InChI=1S/C27H54N4O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-21-31(4,25-29-20-16-18-27(29)33)23-22-30(2,3)24-28-19-15-17-26(28)32;;/h5-25H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | WUVGZHGAJFPDGU-UHFFFAOYSA-L |
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| XLogP | -1.40 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.66 |
| LogP ≤ 5 | -1.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The IUPAC name of 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (CID 19837412) is 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.
What is the SMILES notation for 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The canonical SMILES for 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is CCCCCCCCCCCC[N+](C)(CC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-].
What is the InChIKey of 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
The InChIKey is WUVGZHGAJFPDGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H54N4O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-21-31(4,25-29-20-16-18-27(29)33)23-22-30(2,3)24-28-19-15-17-26(28)32;;/h5-25H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride has a molecular weight of 537.66 g/mol, XLogP of -1.40, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is sourced from PubChem (CID 19837412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).