2-ethylisoquinolin-2-ium;hydroiodide

C11H13IN+ — CID 126960238

IUPAC2-ethylisoquinolin-2-ium;hydroiodide
SMILESCC[n+]1ccc2ccccc2c1.I
InChIInChI=1S/C11H12N.HI/c1-2-12-8-7-10-5-3-4-6-11(10)9-12;/h3-9H,2H2,1H3;1H/q+1;
InChIKeyOSXJIDNUDPMUBP-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.77
Rot. Bonds1

About 2-ethylisoquinolin-2-ium;hydroiodide

2-ethylisoquinolin-2-ium;hydroiodide (PubChem CID 126960238) has the molecular formula C11H13IN+ and a molecular weight of 286.14 g/mol. Its IUPAC name is 2-ethylisoquinolin-2-ium;hydroiodide.

Molecular Properties

Compound Name2-ethylisoquinolin-2-ium;hydroiodide
PubChem CID126960238
Molecular FormulaC11H13IN+
Molecular Weight286.14 g/mol
Exact Mass286.01
IUPAC Name2-ethylisoquinolin-2-ium;hydroiodide
SMILESCC[n+]1ccc2ccccc2c1.I
InChIInChI=1S/C11H12N.HI/c1-2-12-8-7-10-5-3-4-6-11(10)9-12;/h3-9H,2H2,1H3;1H/q+1;
InChIKeyOSXJIDNUDPMUBP-UHFFFAOYSA-N
XLogP2.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
2-but-2-enylisoquinolin-2-ium bromide
CID 171336466
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
2-(2,2-diphenylethyl)isoquinolin-2-ium
CID 152651403
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
CID 8828745

Frequently Asked Questions

What is the IUPAC name of 2-ethylisoquinolin-2-ium;hydroiodide?
The IUPAC name of 2-ethylisoquinolin-2-ium;hydroiodide (CID 126960238) is 2-ethylisoquinolin-2-ium;hydroiodide.
What is the SMILES notation for 2-ethylisoquinolin-2-ium;hydroiodide?
The canonical SMILES for 2-ethylisoquinolin-2-ium;hydroiodide is CC[n+]1ccc2ccccc2c1.I.
What is the InChIKey of 2-ethylisoquinolin-2-ium;hydroiodide?
The InChIKey is OSXJIDNUDPMUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N.HI/c1-2-12-8-7-10-5-3-4-6-11(10)9-12;/h3-9H,2H2,1H3;1H/q+1;.
What are the key properties of 2-ethylisoquinolin-2-ium;hydroiodide?
2-ethylisoquinolin-2-ium;hydroiodide has a molecular weight of 286.14 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylisoquinolin-2-ium;hydroiodide is sourced from PubChem (CID 126960238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).