3,4-dihydroisoquinolin-2-ium iodide

C9H10IN — CID 23328995

IUPAC3,4-dihydroisoquinolin-2-ium iodide
SMILESC1=[NH+]CCc2ccccc21.[I-]
InChIInChI=1S/C9H9N.HI/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,7H,5-6H2;1H
InChIKeyJAWNPGQRVDKVSZ-UHFFFAOYSA-N
MW259.09 g/mol
LogP-3.25
Rot. Bonds

About 3,4-dihydroisoquinolin-2-ium iodide

3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 23328995) has the molecular formula C9H10IN and a molecular weight of 259.09 g/mol. Its IUPAC name is 3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name3,4-dihydroisoquinolin-2-ium iodide
PubChem CID23328995
Molecular FormulaC9H10IN
Molecular Weight259.09 g/mol
Exact Mass258.99
IUPAC Name3,4-dihydroisoquinolin-2-ium iodide
SMILESC1=[NH+]CCc2ccccc21.[I-]
InChIInChI=1S/C9H9N.HI/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,7H,5-6H2;1H
InChIKeyJAWNPGQRVDKVSZ-UHFFFAOYSA-N
XLogP-3.25
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 5-3.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydroisoquinoline
CID 76705
N-benzylidene-2-phenylethanamine
CID 576350
1-Methyl-3,4-dihydroisoquinoline
CID 231502
Isoquinoline, 3,4-dihydro-, 2-oxide
CID 141110
2-Methyl-3,4-dihydroisoquinolin-2-ium;iodide
CID 12317147
2-Methyl-3,4-dihydro-isoquinolinium; iodide
CID 418350
6-Fluoro-3,4-dihydroisoquinoline
CID 19748163
8-Fluoro-3,4-dihydroisoquinoline
CID 129862247
4-Phenyl-3,4-dihydroisoquinoline
CID 610131
3,4-Dihydroisoquinolinium
CID 4210355
7-Methyl-3,4-dihydroisoquinoline
CID 19748150
4-Trifluoromethyl-3,4-dihydroisoquinoline
CID 101186331

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 3,4-dihydroisoquinolin-2-ium iodide (CID 23328995) is 3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 3,4-dihydroisoquinolin-2-ium iodide is C1=[NH+]CCc2ccccc21.[I-].
What is the InChIKey of 3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is JAWNPGQRVDKVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.HI/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,7H,5-6H2;1H.
What are the key properties of 3,4-dihydroisoquinolin-2-ium iodide?
3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 259.09 g/mol, XLogP of -3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 23328995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).