1-ethylisoquinolin-2-ium iodide

C11H12IN — CID 68720841

IUPAC1-ethylisoquinolin-2-ium iodide
SMILESCCc1[nH+]ccc2ccccc12.[I-]
InChIInChI=1S/C11H11N.HI/c1-2-11-10-6-4-3-5-9(10)7-8-12-11;/h3-8H,2H2,1H3;1H
InChIKeyXUKKWESHADHSFJ-UHFFFAOYSA-N
MW285.13 g/mol
LogP-0.78
Rot. Bonds1

About 1-ethylisoquinolin-2-ium iodide

1-ethylisoquinolin-2-ium iodide (PubChem CID 68720841) has the molecular formula C11H12IN and a molecular weight of 285.13 g/mol. Its IUPAC name is 1-ethylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name1-ethylisoquinolin-2-ium iodide
PubChem CID68720841
Molecular FormulaC11H12IN
Molecular Weight285.13 g/mol
Exact Mass285.00
IUPAC Name1-ethylisoquinolin-2-ium iodide
SMILESCCc1[nH+]ccc2ccccc12.[I-]
InChIInChI=1S/C11H11N.HI/c1-2-11-10-6-4-3-5-9(10)7-8-12-11;/h3-8H,2H2,1H3;1H
InChIKeyXUKKWESHADHSFJ-UHFFFAOYSA-N
XLogP-0.78
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethylisoquinolin-2-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecylisoquinolin-2-ium iodide
CID 69164216
1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide
CID 158664073
1-tetradecylisoquinolin-2-ium bromide
CID 68613784
1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium
CID 123669078
tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide
CID 159810728
1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139748267
azane;1-ethylnaphthalene
CID 19048185
sodium;1-ethylnaphthalene;hydride
CID 174300793
2-ethyl-1-(2-ethylnaphthalen-1-yl)oxynaphthalene
CID 23191166
1-ethylnaphthalene;pyrene
CID 174849884
butane;naphthalen-1-ol
CID 142905950
ethane;methane;phenanthrene
CID 144938954

Frequently Asked Questions

What is the IUPAC name of 1-ethylisoquinolin-2-ium iodide?
The IUPAC name of 1-ethylisoquinolin-2-ium iodide (CID 68720841) is 1-ethylisoquinolin-2-ium iodide.
What is the SMILES notation for 1-ethylisoquinolin-2-ium iodide?
The canonical SMILES for 1-ethylisoquinolin-2-ium iodide is CCc1[nH+]ccc2ccccc12.[I-].
What is the InChIKey of 1-ethylisoquinolin-2-ium iodide?
The InChIKey is XUKKWESHADHSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.HI/c1-2-11-10-6-4-3-5-9(10)7-8-12-11;/h3-8H,2H2,1H3;1H.
What are the key properties of 1-ethylisoquinolin-2-ium iodide?
1-ethylisoquinolin-2-ium iodide has a molecular weight of 285.13 g/mol, XLogP of -0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylisoquinolin-2-ium iodide is sourced from PubChem (CID 68720841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).