About N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate
N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate (PubChem CID 11765207) has the molecular formula C34H51F3N2O7S
and a molecular weight of 688.85 g/mol. Its IUPAC name is N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate |
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| PubChem CID | 11765207 |
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| Molecular Formula | C34H51F3N2O7S |
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| Molecular Weight | 688.85 g/mol |
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| Exact Mass | 688.34 |
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| IUPAC Name | N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate |
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| SMILES | CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CCC)C(C)=O)cc1OC.O=S(=O)([O-])C(F)(F)F |
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| InChI | InChI=1S/C33H51N2O4.CHF3O3S/c1-5-7-8-9-10-11-12-13-14-15-16-19-25-39-31-22-21-29(26-32(31)38-4)33(37)35(28(3)36)27-30-20-17-18-24-34(30)23-6-2;2-1(3,4)8(5,6)7/h17-18,20-22,24,26H,5-16,19,23,25,27H2,1-4H3;(H,5,6,7)/q+1;/p-1 |
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| InChIKey | YCNMLNBJGJUOSC-UHFFFAOYSA-M |
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| XLogP | 7.71 |
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| TPSA | 116.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 688.85 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate?
The IUPAC name of N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate (CID 11765207) is N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate.
What is the SMILES notation for N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate?
The canonical SMILES for N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate is CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CCC)C(C)=O)cc1OC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate?
The InChIKey is YCNMLNBJGJUOSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H51N2O4.CHF3O3S/c1-5-7-8-9-10-11-12-13-14-15-16-19-25-39-31-22-21-29(26-32(31)38-4)33(37)35(28(3)36)27-30-20-17-18-24-34(30)23-6-2;2-1(3,4)8(5,6)7/h17-18,20-22,24,26H,5-16,19,23,25,27H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate?
N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate has a molecular weight of 688.85 g/mol, XLogP of 7.71, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;trifluoromethanesulfonate is sourced from PubChem (CID 11765207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).