2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium

C17H15ClNO+ — CID 8828784

IUPAC2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium
SMILESClc1ccc(OCC[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H15ClNO/c18-16-5-7-17(8-6-16)20-12-11-19-10-9-14-3-1-2-4-15(14)13-19/h1-10,13H,11-12H2/q+1
InChIKeySNPYVQYOBMJPPM-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.86
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium

2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium (PubChem CID 8828784) has the molecular formula C17H15ClNO+ and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium
PubChem CID8828784
Molecular FormulaC17H15ClNO+
Molecular Weight284.77 g/mol
Exact Mass284.08
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium
SMILESClc1ccc(OCC[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H15ClNO/c18-16-5-7-17(8-6-16)20-12-11-19-10-9-14-3-1-2-4-15(14)13-19/h1-10,13H,11-12H2/q+1
InChIKeySNPYVQYOBMJPPM-UHFFFAOYSA-N
XLogP3.86
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-naphthalen-1-yloxyethyl)isoquinolin-2-ium
CID 48561391
1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 8864141
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride
CID 42998857
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
1-(4-chlorophenyl)-3-naphthalen-2-yloxypropan-1-ol
CID 54113844
1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
CID 157422962
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
CID 14178034
3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol
CID 10372040
3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium
CID 3339744

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium (CID 8828784) is 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium is Clc1ccc(OCC[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium?
The InChIKey is SNPYVQYOBMJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClNO/c18-16-5-7-17(8-6-16)20-12-11-19-10-9-14-3-1-2-4-15(14)13-19/h1-10,13H,11-12H2/q+1.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium?
2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium has a molecular weight of 284.77 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium is sourced from PubChem (CID 8828784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).