About 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane
7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane (PubChem CID 170960118) has the molecular formula C64H134N2O
and a molecular weight of 947.79 g/mol. Its IUPAC name is 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane.
Molecular Properties
| Compound Name | 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane |
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| PubChem CID | 170960118 |
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| Molecular Formula | C64H134N2O |
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| Molecular Weight | 947.79 g/mol |
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| Exact Mass | 947.05 |
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| IUPAC Name | 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane |
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| SMILES | C=C.C=CC(CCCCCCCCCC(CCCC)CCCCCC)CCCCCCCCCC(CCCC)CCCCCC.CCC.CCCCCCCCCN(C)N1CCCC1.COC |
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| InChI | InChI=1S/C43H86.C14H30N2.C3H8.C2H6O.C2H4/c1-6-11-15-27-37-42(33-13-8-3)39-31-25-21-17-19-23-29-35-41(10-5)36-30-24-20-18-22-26-32-40-43(34-14-9-4)38-28-16-12-7-2;1-3-4-5-6-7-8-9-12-15(2)16-13-10-11-14-16;2*1-3-2;1-2/h10,41-43H,5-9,11-40H2,1-4H3;3-14H2,1-2H3;3H2,1-2H3;1-2H3;1-2H2 |
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| InChIKey | WCHZAIGHKPWMHC-UHFFFAOYSA-N |
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| XLogP | 22.52 |
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| TPSA | 15.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 46 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 947.79 |
| LogP ≤ 5 | 22.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane?
The IUPAC name of 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane (CID 170960118) is 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane.
What is the SMILES notation for 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane?
The canonical SMILES for 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane is C=C.C=CC(CCCCCCCCCC(CCCC)CCCCCC)CCCCCCCCCC(CCCC)CCCCCC.CCC.CCCCCCCCCN(C)N1CCCC1.COC.
What is the InChIKey of 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane?
The InChIKey is WCHZAIGHKPWMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86.C14H30N2.C3H8.C2H6O.C2H4/c1-6-11-15-27-37-42(33-13-8-3)39-31-25-21-17-19-23-29-35-41(10-5)36-30-24-20-18-22-26-32-40-43(34-14-9-4)38-28-16-12-7-2;1-3-4-5-6-7-8-9-12-15(2)16-13-10-11-14-16;2*1-3-2;1-2/h10,41-43H,5-9,11-40H2,1-4H3;3-14H2,1-2H3;3H2,1-2H3;1-2H3;1-2H2.
What are the key properties of 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane?
7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane has a molecular weight of 947.79 g/mol, XLogP of 22.52, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,27-dibutyl-17-ethenyltritriacontane;ethene;methoxymethane;N-methyl-N-nonylpyrrolidin-1-amine;propane is sourced from PubChem (CID 170960118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).