2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide

C13H13IN2 — CID 44887623

IUPAC2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide
SMILES[I-].c1cc[n+](N2Cc3ccccc3C2)cc1
InChIInChI=1S/C13H13N2.HI/c1-4-8-14(9-5-1)15-10-12-6-2-3-7-13(12)11-15;/h1-9H,10-11H2;1H/q+1;/p-1
InChIKeyBTUXOPBXGPZTMD-UHFFFAOYSA-M
MW324.17 g/mol
LogP-1.37
Rot. Bonds1

About 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide

2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide (PubChem CID 44887623) has the molecular formula C13H13IN2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide
PubChem CID44887623
Molecular FormulaC13H13IN2
Molecular Weight324.17 g/mol
Exact Mass324.01
IUPAC Name2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide
SMILES[I-].c1cc[n+](N2Cc3ccccc3C2)cc1
InChIInChI=1S/C13H13N2.HI/c1-4-8-14(9-5-1)15-10-12-6-2-3-7-13(12)11-15;/h1-9H,10-11H2;1H/q+1;/p-1
InChIKeyBTUXOPBXGPZTMD-UHFFFAOYSA-M
XLogP-1.37
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 5-1.37
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 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole 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-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine
CID 59994470
2-oxido-1,3-dihydroisoindole
CID 87431106
3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole
CID 175451502
N-phenyl-1,3-dihydroisoindol-2-amine
CID 22900857
CID 88501626
CID 88501626
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
1,3-dihydroisoindol-2-yl thiohypoiodite
CID 142287542
2-cyclopropyl-1,3-dihydroisoindole
CID 12953703
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
1,2,3,4-tetrahydronaphthalene
CID 174531863
3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene
CID 159631902

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide?
The IUPAC name of 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide (CID 44887623) is 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide?
The canonical SMILES for 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide is [I-].c1cc[n+](N2Cc3ccccc3C2)cc1.
What is the InChIKey of 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide?
The InChIKey is BTUXOPBXGPZTMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N2.HI/c1-4-8-14(9-5-1)15-10-12-6-2-3-7-13(12)11-15;/h1-9H,10-11H2;1H/q+1;/p-1.
What are the key properties of 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide?
2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide has a molecular weight of 324.17 g/mol, XLogP of -1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-yl-1,3-dihydroisoindole iodide is sourced from PubChem (CID 44887623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).