About N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate
N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate (PubChem CID 87463017) has the molecular formula C30H36N2O5S
and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate.
Molecular Properties
| Compound Name | N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate |
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| PubChem CID | 87463017 |
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| Molecular Formula | C30H36N2O5S |
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| Molecular Weight | 536.69 g/mol |
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| Exact Mass | 536.23 |
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| IUPAC Name | N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate |
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| SMILES | CC(=O)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.Cc1ccc(CNc2ccccc2)cc1.O=C[O-] |
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| InChI | InChI=1S/C15H20NO3S.C14H15N.CH2O2/c1-11(17)19-14-10-16(6-4-12(14)5-7-16)9-13(18)15-3-2-8-20-15;1-12-7-9-13(10-8-12)11-15-14-5-3-2-4-6-14;2-1-3/h2-3,8,12,14H,4-7,9-10H2,1H3;2-10,15H,11H2,1H3;1H,(H,2,3)/q+1;;/p-1 |
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| InChIKey | NKBQMUSKDICUHT-UHFFFAOYSA-M |
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| XLogP | 4.08 |
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| TPSA | 95.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.69 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
The IUPAC name of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate (CID 87463017) is N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate.
What is the SMILES notation for N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
The canonical SMILES for N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate is CC(=O)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.Cc1ccc(CNc2ccccc2)cc1.O=C[O-].
What is the InChIKey of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
The InChIKey is NKBQMUSKDICUHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NO3S.C14H15N.CH2O2/c1-11(17)19-14-10-16(6-4-12(14)5-7-16)9-13(18)15-3-2-8-20-15;1-12-7-9-13(10-8-12)11-15-14-5-3-2-4-6-14;2-1-3/h2-3,8,12,14H,4-7,9-10H2,1H3;2-10,15H,11H2,1H3;1H,(H,2,3)/q+1;;/p-1.
What are the key properties of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate has a molecular weight of 536.69 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate is sourced from PubChem (CID 87463017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).