About [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate (PubChem CID 87438056) has the molecular formula C28H29N4O3+
and a molecular weight of 469.57 g/mol. Its IUPAC name is [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate.
Molecular Properties
| Compound Name | [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate |
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| PubChem CID | 87438056 |
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| Molecular Formula | C28H29N4O3+ |
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| Molecular Weight | 469.57 g/mol |
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| Exact Mass | 469.22 |
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| IUPAC Name | [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate |
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| SMILES | O=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Cc3ccccc31)C2)Nc1cnccn1 |
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| InChI | InChI=1S/C28H28N4O3/c33-26(31-25-16-29-11-12-30-25)18-32-13-9-19(10-14-32)24(17-32)35-28(34)27-22-7-3-1-5-20(22)15-21-6-2-4-8-23(21)27/h1-8,11-12,16,19,24,27H,9-10,13-15,17-18H2/p+1 |
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| InChIKey | DTJLBCUSIRTKLW-UHFFFAOYSA-O |
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| XLogP | 3.30 |
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| TPSA | 81.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.57 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The IUPAC name of [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate (CID 87438056) is [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate.
What is the SMILES notation for [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The canonical SMILES for [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate is O=C(C[N+]12CCC(CC1)C(OC(=O)C1c3ccccc3Cc3ccccc31)C2)Nc1cnccn1.
What is the InChIKey of [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
The InChIKey is DTJLBCUSIRTKLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N4O3/c33-26(31-25-16-29-11-12-30-25)18-32-13-9-19(10-14-32)24(17-32)35-28(34)27-22-7-3-1-5-20(22)15-21-6-2-4-8-23(21)27/h1-8,11-12,16,19,24,27H,9-10,13-15,17-18H2/p+1.
What are the key properties of [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate?
[1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate has a molecular weight of 469.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate is sourced from PubChem (CID 87438056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).