About [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate (PubChem CID 142391588) has the molecular formula C33H45N2O4+
and a molecular weight of 533.73 g/mol. Its IUPAC name is [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate.
Molecular Properties
| Compound Name | [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate |
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| PubChem CID | 142391588 |
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| Molecular Formula | C33H45N2O4+ |
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| Molecular Weight | 533.73 g/mol |
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| Exact Mass | 533.34 |
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| IUPAC Name | [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate |
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| SMILES | C#CCCCOc1cc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc(C)c1OC(C)=O |
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| InChI | InChI=1S/C33H44N2O4/c1-7-9-13-20-38-30-22-28(21-26(5)32(30)39-27(6)36)23-35(18-10-8-2)19-12-11-17-29(35)33(37)34-31-24(3)15-14-16-25(31)4/h1,14-16,21-22,29H,8-13,17-20,23H2,2-6H3/p+1 |
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| InChIKey | BPBVJEJDUKUFNZ-UHFFFAOYSA-O |
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| XLogP | 6.64 |
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| TPSA | 64.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.73 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
The IUPAC name of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate (CID 142391588) is [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate.
What is the SMILES notation for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
The canonical SMILES for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate is C#CCCCOc1cc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc(C)c1OC(C)=O.
What is the InChIKey of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
The InChIKey is BPBVJEJDUKUFNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44N2O4/c1-7-9-13-20-38-30-22-28(21-26(5)32(30)39-27(6)36)23-35(18-10-8-2)19-12-11-17-29(35)33(37)34-31-24(3)15-14-16-25(31)4/h1,14-16,21-22,29H,8-13,17-20,23H2,2-6H3/p+1.
What are the key properties of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate has a molecular weight of 533.73 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate is sourced from PubChem (CID 142391588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).