2-methylisoquinolin-2-ium

C10H10N+ — CID 19851

IUPAC2-methylisoquinolin-2-ium
SMILESC[n+]1ccc2ccccc2c1
InChIInChI=1S/C10H10N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3/q+1
InChIKeyZONQVNWUCWMRBX-UHFFFAOYSA-N
MW144.20 g/mol
LogP1.66
Rot. Bonds

About 2-methylisoquinolin-2-ium

2-methylisoquinolin-2-ium (PubChem CID 19851) has the molecular formula C10H10N+ and a molecular weight of 144.20 g/mol. Its IUPAC name is 2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name2-methylisoquinolin-2-ium
PubChem CID19851
Molecular FormulaC10H10N+
Molecular Weight144.20 g/mol
Exact Mass144.08
IUPAC Name2-methylisoquinolin-2-ium
SMILESC[n+]1ccc2ccccc2c1
InChIInChI=1S/C10H10N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3/q+1
InChIKeyZONQVNWUCWMRBX-UHFFFAOYSA-N
XLogP1.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylisoquinolin-2-ium?
The IUPAC name of 2-methylisoquinolin-2-ium (CID 19851) is 2-methylisoquinolin-2-ium.
What is the SMILES notation for 2-methylisoquinolin-2-ium?
The canonical SMILES for 2-methylisoquinolin-2-ium is C[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-methylisoquinolin-2-ium?
The InChIKey is ZONQVNWUCWMRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3/q+1.
What are the key properties of 2-methylisoquinolin-2-ium?
2-methylisoquinolin-2-ium has a molecular weight of 144.20 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylisoquinolin-2-ium is sourced from PubChem (CID 19851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).