2-[[3-acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide

C26H25BrFNO3 — CID 118557927

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
• PubChem CID: 118557927
• Molecular Formula: C26H25BrFNO3
• Molecular Weight: 498.39 g/mol
• Exact Mass: 497.10
• 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
• SMILES: COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3F)cc1C(C)=O)C2=O.[Br-]
• 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
• InChIKey: DMQXLFGOMHWVNS-UHFFFAOYSA-M
• XLogP: 1.36
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
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'}

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).