About 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (PubChem CID 118557927) has the molecular formula C26H25BrFNO3
and a molecular weight of 498.39 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide.
Molecular Properties
| Compound Name | 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide |
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| PubChem CID | 118557927 |
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| Molecular Formula | C26H25BrFNO3 |
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| Molecular Weight | 498.39 g/mol |
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| Exact Mass | 497.10 |
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| IUPAC Name | 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide |
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| SMILES | COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3F)cc1C(C)=O)C2=O.[Br-] |
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| InChI | InChI=1S/C26H25FNO3.BrH/c1-17(29)24-16-28(15-21-5-3-4-6-25(21)27)12-11-19(24)13-20-8-7-18-14-22(31-2)9-10-23(18)26(20)30;/h3-6,9-12,14,16,20H,7-8,13,15H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | DMQXLFGOMHWVNS-UHFFFAOYSA-M |
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| XLogP | 1.36 |
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| TPSA | 47.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.39 |
| LogP ≤ 5 | 1.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (CID 118557927) is 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide.
What is the SMILES notation for 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3F)cc1C(C)=O)C2=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The InChIKey is DMQXLFGOMHWVNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25FNO3.BrH/c1-17(29)24-16-28(15-21-5-3-4-6-25(21)27)12-11-19(24)13-20-8-7-18-14-22(31-2)9-10-23(18)26(20)30;/h3-6,9-12,14,16,20H,7-8,13,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide has a molecular weight of 498.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is sourced from PubChem (CID 118557927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).