1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium

C20H15NO2 — CID 11255069

IUPAC1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
SMILESCOc1ccc2ccccc2c1-c1c2ccccc2cc[n+]1[O-]
InChIInChI=1S/C20H15NO2/c1-23-18-11-10-14-6-2-4-8-16(14)19(18)20-17-9-5-3-7-15(17)12-13-21(20)22/h2-13H,1H3
InChIKeyMLSXFINSTGKCDI-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.30
Rot. Bonds2

About 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium

1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium (PubChem CID 11255069) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
PubChem CID11255069
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
SMILESCOc1ccc2ccccc2c1-c1c2ccccc2cc[n+]1[O-]
InChIInChI=1S/C20H15NO2/c1-23-18-11-10-14-6-2-4-8-16(14)19(18)20-17-9-5-3-7-15(17)12-13-21(20)22/h2-13H,1H3
InChIKeyMLSXFINSTGKCDI-UHFFFAOYSA-N
XLogP4.30
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium 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 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
The IUPAC name of 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium (CID 11255069) is 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium is COc1ccc2ccccc2c1-c1c2ccccc2cc[n+]1[O-].
What is the InChIKey of 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
The InChIKey is MLSXFINSTGKCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-23-18-11-10-14-6-2-4-8-16(14)19(18)20-17-9-5-3-7-15(17)12-13-21(20)22/h2-13H,1H3.
What are the key properties of 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium?
1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium has a molecular weight of 301.35 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxynaphthalen-1-yl)-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 11255069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).