1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide

C34H36BrIN2O2 — CID 15940999

About 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide

1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide (PubChem CID 15940999) has the molecular formula C34H36BrIN2O2 and a molecular weight of 711.48 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide.

Molecular Properties

• Compound Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide
• PubChem CID: 15940999
• Molecular Formula: C34H36BrIN2O2
• Molecular Weight: 711.48 g/mol
• Exact Mass: 710.10
• IUPAC Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide
• SMILES: CC[N+](C)(C)CCC([O-])(c1cccc2ccccc12)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC.I
• InChI: InChI=1S/C34H35BrN2O2.HI/c1-5-37(2,3)21-20-34(38,30-17-11-15-24-12-9-10-16-28(24)30)32(25-13-7-6-8-14-25)29-23-26-22-27(35)18-19-31(26)36-33(29)39-4;/h6-19,22-23,32H,5,20-21H2,1-4H3;1H
• InChIKey: XPSRWTRPYQRKQA-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 45.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.48
LogP ≤ 5	7.65
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)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide?

The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide (CID 15940999) is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide.

What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide?

The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide is CC[N+](C)(C)CCC([O-])(c1cccc2ccccc12)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC.I.

What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide?

The InChIKey is XPSRWTRPYQRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrN2O2.HI/c1-5-37(2,3)21-20-34(38,30-17-11-15-24-12-9-10-16-28(24)30)32(25-13-7-6-8-14-25)29-23-26-22-27(35)18-19-31(26)36-33(29)39-4;/h6-19,22-23,32H,5,20-21H2,1-4H3;1H.

What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide?

1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide has a molecular weight of 711.48 g/mol, XLogP of 7.65, 9 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)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide is sourced from PubChem (CID 15940999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).