About 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium
1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium (PubChem CID 157080751) has the molecular formula C80H160N8+8
and a molecular weight of 1234.22 g/mol. Its IUPAC name is 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium.
Molecular Properties
| Compound Name | 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium |
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| PubChem CID | 157080751 |
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| Molecular Formula | C80H160N8+8 |
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| Molecular Weight | 1234.22 g/mol |
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| Exact Mass | 1233.27 |
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| IUPAC Name | 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium |
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| SMILES | CC[N+]1(CC2CCC(C[N+]3(CC)CCCC3)CC2)CCCC1.CC[N+]1(CC2CCC(C[N+]3(CC)CCCCC3)CC2)CCCCC1.C[N+]1(CC2CCC(C[N+]3(C)CCCC3)CC2)CCCC1.C[N+]1(CC2CCC(C[N+]3(C)CCCCC3)CC2)CCCCC1 |
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| InChI | InChI=1S/C22H44N2.2C20H40N2.C18H36N2/c1-3-23(15-7-5-8-16-23)19-21-11-13-22(14-12-21)20-24(4-2)17-9-6-10-18-24;1-21(13-5-3-6-14-21)17-19-9-11-20(12-10-19)18-22(2)15-7-4-8-16-22;1-3-21(13-5-6-14-21)17-19-9-11-20(12-10-19)18-22(4-2)15-7-8-16-22;1-19(11-3-4-12-19)15-17-7-9-18(10-8-17)16-20(2)13-5-6-14-20/h21-22H,3-20H2,1-2H3;2*19-20H,3-18H2,1-2H3;17-18H,3-16H2,1-2H3/q4*+2 |
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| InChIKey | ADMZBYGVCFZCNQ-UHFFFAOYSA-N |
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| XLogP | 16.22 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 88 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1234.22 |
| LogP ≤ 5 | 16.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium?
The IUPAC name of 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium (CID 157080751) is 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium is CC[N+]1(CC2CCC(C[N+]3(CC)CCCC3)CC2)CCCC1.CC[N+]1(CC2CCC(C[N+]3(CC)CCCCC3)CC2)CCCCC1.C[N+]1(CC2CCC(C[N+]3(C)CCCC3)CC2)CCCC1.C[N+]1(CC2CCC(C[N+]3(C)CCCCC3)CC2)CCCCC1.
What is the InChIKey of 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium?
The InChIKey is ADMZBYGVCFZCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2.2C20H40N2.C18H36N2/c1-3-23(15-7-5-8-16-23)19-21-11-13-22(14-12-21)20-24(4-2)17-9-6-10-18-24;1-21(13-5-3-6-14-21)17-19-9-11-20(12-10-19)18-22(2)15-7-4-8-16-22;1-3-21(13-5-6-14-21)17-19-9-11-20(12-10-19)18-22(4-2)15-7-8-16-22;1-19(11-3-4-12-19)15-17-7-9-18(10-8-17)16-20(2)13-5-6-14-20/h21-22H,3-20H2,1-2H3;2*19-20H,3-18H2,1-2H3;17-18H,3-16H2,1-2H3/q4*+2.
What are the key properties of 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium?
1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium has a molecular weight of 1234.22 g/mol, XLogP of 16.22, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[4-[(1-ethylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-ethyl-1-[[4-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium;1-methyl-1-[[4-[(1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]methyl]piperidin-1-ium;1-methyl-1-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]cyclohexyl]methyl]pyrrolidin-1-ium is sourced from PubChem (CID 157080751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).