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

C17H25ClN2O — CID 17714

IUPAC2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride
SMILESCCCCc1cc2ccccc2c(OCC[NH+](C)C)n1.[Cl-]
InChIInChI=1S/C17H24N2O.ClH/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3;/h6-8,10,13H,4-5,9,11-12H2,1-3H3;1H
InChIKeySEYCAKMZVYADRS-UHFFFAOYSA-N
MW308.85 g/mol
LogP-0.90
Rot. Bonds7

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

2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride (PubChem CID 17714) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride
PubChem CID17714
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride
SMILESCCCCc1cc2ccccc2c(OCC[NH+](C)C)n1.[Cl-]
InChIInChI=1S/C17H24N2O.ClH/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3;/h6-8,10,13H,4-5,9,11-12H2,1-3H3;1H
InChIKeySEYCAKMZVYADRS-UHFFFAOYSA-N
XLogP-0.90
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride?
The IUPAC name of 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride (CID 17714) is 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride?
The canonical SMILES for 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride is CCCCc1cc2ccccc2c(OCC[NH+](C)C)n1.[Cl-].
What is the InChIKey of 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride?
The InChIKey is SEYCAKMZVYADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O.ClH/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3;/h6-8,10,13H,4-5,9,11-12H2,1-3H3;1H.
What are the key properties of 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride?
2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride has a molecular weight of 308.85 g/mol, XLogP of -0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium chloride is sourced from PubChem (CID 17714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).