benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide

C26H30ClIN2O3 — CID 130237926

About benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide

benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide (PubChem CID 130237926) has the molecular formula C26H30ClIN2O3 and a molecular weight of 580.89 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide.

Molecular Properties

• Compound Name: benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide
• PubChem CID: 130237926
• Molecular Formula: C26H30ClIN2O3
• Molecular Weight: 580.89 g/mol
• Exact Mass: 580.10
• IUPAC Name: benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1C[N+](C)(C)C1.[I-]
• InChI: InChI=1S/C26H30ClN2O3.HI/c1-18-25(26(31)32-17-19-7-5-4-6-8-19)23(21-9-11-22(27)12-10-21)13-24(30)28(18)14-20-15-29(2,3)16-20;/h4-12,20,23H,13-17H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZJDBAKVYVDKTLR-UHFFFAOYSA-M
• XLogP: 1.38
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.89
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide?

The IUPAC name of benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide (CID 130237926) is benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide.

What is the SMILES notation for benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide?

The canonical SMILES for benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1C[N+](C)(C)C1.[I-].

What is the InChIKey of benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide?

The InChIKey is ZJDBAKVYVDKTLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30ClN2O3.HI/c1-18-25(26(31)32-17-19-7-5-4-6-8-19)23(21-9-11-22(27)12-10-21)13-24(30)28(18)14-20-15-29(2,3)16-20;/h4-12,20,23H,13-17H2,1-3H3;1H/q+1;/p-1.

What are the key properties of benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide?

benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide has a molecular weight of 580.89 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(4-chlorophenyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate iodide is sourced from PubChem (CID 130237926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).