1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide

C11H14IN — CID 157272134

IUPAC1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide
SMILESCC1c2ccccc2C=C[NH+]1C.[I-]
InChIInChI=1S/C11H13N.HI/c1-9-11-6-4-3-5-10(11)7-8-12(9)2;/h3-9H,1-2H3;1H
InChIKeyAYQYJSSICODKMQ-UHFFFAOYSA-N
MW287.14 g/mol
LogP-1.75
Rot. Bonds

About 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide

1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide (PubChem CID 157272134) has the molecular formula C11H14IN and a molecular weight of 287.14 g/mol. Its IUPAC name is 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide
PubChem CID157272134
Molecular FormulaC11H14IN
Molecular Weight287.14 g/mol
Exact Mass287.02
IUPAC Name1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide
SMILESCC1c2ccccc2C=C[NH+]1C.[I-]
InChIInChI=1S/C11H13N.HI/c1-9-11-6-4-3-5-10(11)7-8-12(9)2;/h3-9H,1-2H3;1H
InChIKeyAYQYJSSICODKMQ-UHFFFAOYSA-N
XLogP-1.75
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide (CID 157272134) is 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide is CC1c2ccccc2C=C[NH+]1C.[I-].
What is the InChIKey of 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide?
The InChIKey is AYQYJSSICODKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.HI/c1-9-11-6-4-3-5-10(11)7-8-12(9)2;/h3-9H,1-2H3;1H.
What are the key properties of 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide?
1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide has a molecular weight of 287.14 g/mol, XLogP of -1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1,2-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 157272134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).