2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium

C17H24FN2O+ — CID 23195069

IUPAC2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium
SMILESCCCCc1cc2ccccc2c(OCC[N+](C)(C)F)n1
InChIInChI=1S/C17H24FN2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(19-15)21-12-11-20(2,3)18/h6-8,10,13H,4-5,9,11-12H2,1-3H3/q+1
InChIKeyVOJHQTGQMLHZCY-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.92
Rot. Bonds7

About 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium

2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium (PubChem CID 23195069) has the molecular formula C17H24FN2O+ and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium.

Molecular Properties

Compound Name2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium
PubChem CID23195069
Molecular FormulaC17H24FN2O+
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium
SMILESCCCCc1cc2ccccc2c(OCC[N+](C)(C)F)n1
InChIInChI=1S/C17H24FN2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(19-15)21-12-11-20(2,3)18/h6-8,10,13H,4-5,9,11-12H2,1-3H3/q+1
InChIKeyVOJHQTGQMLHZCY-UHFFFAOYSA-N
XLogP3.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium?
The IUPAC name of 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium (CID 23195069) is 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium.
What is the SMILES notation for 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium?
The canonical SMILES for 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium is CCCCc1cc2ccccc2c(OCC[N+](C)(C)F)n1.
What is the InChIKey of 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium?
The InChIKey is VOJHQTGQMLHZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(19-15)21-12-11-20(2,3)18/h6-8,10,13H,4-5,9,11-12H2,1-3H3/q+1.
What are the key properties of 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium?
2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium has a molecular weight of 291.39 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium is sourced from PubChem (CID 23195069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).