4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide

C19H15IN2 — CID 5351607

IUPAC4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide
SMILES[I-].c1ccc2c[n+](Cc3ccnc4ccccc34)ccc2c1
InChIInChI=1S/C19H15N2.HI/c1-2-6-16-13-21(12-10-15(16)5-1)14-17-9-11-20-19-8-4-3-7-18(17)19;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyQGJNITKCTSHVSP-UHFFFAOYSA-M
MW398.25 g/mol
LogP0.73
Rot. Bonds2

About 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide

4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide (PubChem CID 5351607) has the molecular formula C19H15IN2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide.

Molecular Properties

Compound Name4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide
PubChem CID5351607
Molecular FormulaC19H15IN2
Molecular Weight398.25 g/mol
Exact Mass398.03
IUPAC Name4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide
SMILES[I-].c1ccc2c[n+](Cc3ccnc4ccccc34)ccc2c1
InChIInChI=1S/C19H15N2.HI/c1-2-6-16-13-21(12-10-15(16)5-1)14-17-9-11-20-19-8-4-3-7-18(17)19;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyQGJNITKCTSHVSP-UHFFFAOYSA-M
XLogP0.73
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide?
The IUPAC name of 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide (CID 5351607) is 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide.
What is the SMILES notation for 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide?
The canonical SMILES for 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide is [I-].c1ccc2c[n+](Cc3ccnc4ccccc34)ccc2c1.
What is the InChIKey of 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide?
The InChIKey is QGJNITKCTSHVSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N2.HI/c1-2-6-16-13-21(12-10-15(16)5-1)14-17-9-11-20-19-8-4-3-7-18(17)19;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide?
4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide has a molecular weight of 398.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isoquinolin-2-ium-2-ylmethyl)quinoline iodide is sourced from PubChem (CID 5351607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).