About [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
[(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 162025016) has the molecular formula C31H40BrNO3
and a molecular weight of 554.57 g/mol. Its IUPAC name is [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
Molecular Properties
| Compound Name | [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
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| PubChem CID | 162025016 |
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| Molecular Formula | C31H40BrNO3 |
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| Molecular Weight | 554.57 g/mol |
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| Exact Mass | 553.22 |
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| IUPAC Name | [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
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| SMILES | Cc1cccc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4ccccc4)CCCCCC2)C3)c1.[Br-] |
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| InChI | InChI=1S/C31H40NO3.BrH/c1-24-10-9-11-25(20-24)21-28(33)22-32-18-14-26(15-19-32)29(23-32)35-30(34)31(16-7-2-3-8-17-31)27-12-5-4-6-13-27;/h4-6,9-13,20,26,29H,2-3,7-8,14-19,21-23H2,1H3;1H/q+1;/p-1/t26?,29-,32?;/m0./s1 |
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| InChIKey | QOFQTTKMNNZLBX-RARKWRLQSA-M |
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| XLogP | 2.56 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.57 |
| LogP ≤ 5 | 2.56 |
| 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 [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The IUPAC name of [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 162025016) is [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
What is the SMILES notation for [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The canonical SMILES for [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is Cc1cccc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4ccccc4)CCCCCC2)C3)c1.[Br-].
What is the InChIKey of [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The InChIKey is QOFQTTKMNNZLBX-RARKWRLQSA-M. The full InChI is InChI=1S/C31H40NO3.BrH/c1-24-10-9-11-25(20-24)21-28(33)22-32-18-14-26(15-19-32)29(23-32)35-30(34)31(16-7-2-3-8-17-31)27-12-5-4-6-13-27;/h4-6,9-13,20,26,29H,2-3,7-8,14-19,21-23H2,1H3;1H/q+1;/p-1/t26?,29-,32?;/m0./s1.
What are the key properties of [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
[(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 554.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 162025016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).