About [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate
[1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 69276206) has the molecular formula C25H33N2O2S+
and a molecular weight of 425.62 g/mol. Its IUPAC name is [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate.
Molecular Properties
| Compound Name | [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate |
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| PubChem CID | 69276206 |
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| Molecular Formula | C25H33N2O2S+ |
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| Molecular Weight | 425.62 g/mol |
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| Exact Mass | 425.23 |
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| IUPAC Name | [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate |
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| SMILES | Cc1cccc(N(Cc2cccs2)C(=O)OC2C[N+]3(CC4CCC4)CCC2CC3)c1 |
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| InChI | InChI=1S/C25H33N2O2S/c1-19-5-2-8-22(15-19)26(16-23-9-4-14-30-23)25(28)29-24-18-27(17-20-6-3-7-20)12-10-21(24)11-13-27/h2,4-5,8-9,14-15,20-21,24H,3,6-7,10-13,16-18H2,1H3/q+1 |
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| InChIKey | RLTLRUHSMOSWAT-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 425.62 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate (CID 69276206) is [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate is Cc1cccc(N(Cc2cccs2)C(=O)OC2C[N+]3(CC4CCC4)CCC2CC3)c1.
What is the InChIKey of [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is RLTLRUHSMOSWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O2S/c1-19-5-2-8-22(15-19)26(16-23-9-4-14-30-23)25(28)29-24-18-27(17-20-6-3-7-20)12-10-21(24)11-13-27/h2,4-5,8-9,14-15,20-21,24H,3,6-7,10-13,16-18H2,1H3/q+1.
What are the key properties of [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate?
[1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 425.62 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 69276206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).