About [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 87351401) has the molecular formula C30H39BrN2O3
and a molecular weight of 555.56 g/mol. Its IUPAC name is [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
Molecular Properties
| Compound Name | [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
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| PubChem CID | 87351401 |
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| Molecular Formula | C30H39BrN2O3 |
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| Molecular Weight | 555.56 g/mol |
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| Exact Mass | 554.21 |
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| IUPAC Name | [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
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| SMILES | Cc1ccccc1NC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.[Br-] |
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| InChI | InChI=1S/C30H38N2O3.BrH/c1-23-11-7-8-14-26(23)31-28(33)22-32-19-15-24(16-20-32)27(21-32)35-29(34)30(17-9-2-3-10-18-30)25-12-5-4-6-13-25;/h4-8,11-14,24,27H,2-3,9-10,15-22H2,1H3;1H/t24?,27-,32?;/m0./s1 |
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| InChIKey | FXVQCJVHWVZEMS-GLSBDXMNSA-N |
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| XLogP | 2.38 |
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| TPSA | 55.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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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 | 555.56 |
| LogP ≤ 5 | 2.38 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The IUPAC name of [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 87351401) is [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
What is the SMILES notation for [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The canonical SMILES for [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is Cc1ccccc1NC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.[Br-].
What is the InChIKey of [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The InChIKey is FXVQCJVHWVZEMS-GLSBDXMNSA-N. The full InChI is InChI=1S/C30H38N2O3.BrH/c1-23-11-7-8-14-26(23)31-28(33)22-32-19-15-24(16-20-32)27(21-32)35-29(34)30(17-9-2-3-10-18-30)25-12-5-4-6-13-25;/h4-8,11-14,24,27H,2-3,9-10,15-22H2,1H3;1H/t24?,27-,32?;/m0./s1.
What are the key properties of [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 555.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 87351401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).