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

C26H25BrClNO3 — CID 118557818

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

2-[[3-acetyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (PubChem CID 118557818) has the molecular formula C26H25BrClNO3 and a molecular weight of 514.85 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
• PubChem CID: 118557818
• Molecular Formula: C26H25BrClNO3
• Molecular Weight: 514.85 g/mol
• Exact Mass: 513.07
• IUPAC Name: 2-[[3-acetyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
• SMILES: COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccc(Cl)cc3)cc1C(C)=O)C2=O.[Br-]
• InChI: InChI=1S/C26H25ClNO3.BrH/c1-17(29)25-16-28(15-18-3-7-22(27)8-4-18)12-11-20(25)13-21-6-5-19-14-23(31-2)9-10-24(19)26(21)30;/h3-4,7-12,14,16,21H,5-6,13,15H2,1-2H3;1H/q+1;/p-1
• InChIKey: NWLPPPGDCFIINB-UHFFFAOYSA-M
• XLogP: 1.88
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.85
LogP ≤ 5	1.88
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-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (CID 118557818) is 2-[[3-acetyl-1-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccc(Cl)cc3)cc1C(C)=O)C2=O.[Br-].

What is the InChIKey of 2-[[3-acetyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?

The InChIKey is NWLPPPGDCFIINB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25ClNO3.BrH/c1-17(29)25-16-28(15-18-3-7-22(27)8-4-18)12-11-20(25)13-21-6-5-19-14-23(31-2)9-10-24(19)26(21)30;/h3-4,7-12,14,16,21H,5-6,13,15H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 2-[[3-acetyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?

2-[[3-acetyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide has a molecular weight of 514.85 g/mol, XLogP of 1.88, 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-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is sourced from PubChem (CID 118557818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).