1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide

C33H34BrIN2O2 — CID 15941140

About 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide

1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide (PubChem CID 15941140) has the molecular formula C33H34BrIN2O2 and a molecular weight of 697.46 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide.

Molecular Properties

• Compound Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
• PubChem CID: 15941140
• Molecular Formula: C33H34BrIN2O2
• Molecular Weight: 697.46 g/mol
• Exact Mass: 696.08
• IUPAC Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
• SMILES: COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C([O-])(CC[N+](C)(C)C)c1ccc2ccccc2c1.I
• InChI: InChI=1S/C33H33BrN2O2.HI/c1-36(2,3)19-18-33(37,27-15-14-23-10-8-9-13-25(23)20-27)31(24-11-6-5-7-12-24)29-22-26-21-28(34)16-17-30(26)35-32(29)38-4;/h5-17,20-22,31H,18-19H2,1-4H3;1H
• InChIKey: KRPKYJJUBCDEOQ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 45.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.46
LogP ≤ 5	7.26
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 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?

The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide (CID 15941140) is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide.

What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?

The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C([O-])(CC[N+](C)(C)C)c1ccc2ccccc2c1.I.

What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?

The InChIKey is KRPKYJJUBCDEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN2O2.HI/c1-36(2,3)19-18-33(37,27-15-14-23-10-8-9-13-25(23)20-27)31(24-11-6-5-7-12-24)29-22-26-21-28(34)16-17-30(26)35-32(29)38-4;/h5-17,20-22,31H,18-19H2,1-4H3;1H.

What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?

1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide has a molecular weight of 697.46 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide is sourced from PubChem (CID 15941140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).