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

C21H18NO+ — CID 101439644

IUPAC1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
SMILESCOc1ccc2ccccc2c1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C21H18NO/c1-22-14-13-16-8-4-6-10-18(16)21(22)20-17-9-5-3-7-15(17)11-12-19(20)23-2/h3-14H,1-2H3/q+1
InChIKeyMJEJIIDLJQJEFK-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.49
Rot. Bonds2

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

1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium (PubChem CID 101439644) has the molecular formula C21H18NO+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
PubChem CID101439644
Molecular FormulaC21H18NO+
Molecular Weight300.38 g/mol
Exact Mass300.14
IUPAC Name1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
SMILESCOc1ccc2ccccc2c1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C21H18NO/c1-22-14-13-16-8-4-6-10-18(16)21(22)20-17-9-5-3-7-15(17)11-12-19(20)23-2/h3-14H,1-2H3/q+1
InChIKeyMJEJIIDLJQJEFK-UHFFFAOYSA-N
XLogP4.49
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]oxyphosphane
CID 129073654
2-methoxy-1-[2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylphenyl]naphthalene
CID 11017918
barium(2+);bis(1-(2-methoxynaphthalen-1-yl)naphthalen-2-olate)
CID 10952722
7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
CID 71619168
2-(2-methoxynaphthalen-1-yl)pyridine
CID 71446434
2-methoxy-1-(2-methoxynaphthalen-1-yl)oxynaphthalene
CID 168858344
1-[2-(chloromethyl)phenyl]-2-methoxynaphthalene
CID 169227684
1-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-2-methylisoquinolin-2-ium
CID 54607264
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
[3-(2-methoxynaphthalen-1-yl)pyrazin-2-yl]hydrazine
CID 115914380
1-(2-bromo-6-fluorophenyl)-2-methoxynaphthalene
CID 165084325

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium?
The IUPAC name of 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium (CID 101439644) is 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium is COc1ccc2ccccc2c1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium?
The InChIKey is MJEJIIDLJQJEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO/c1-22-14-13-16-8-4-6-10-18(16)21(22)20-17-9-5-3-7-15(17)11-12-19(20)23-2/h3-14H,1-2H3/q+1.
What are the key properties of 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium?
1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium has a molecular weight of 300.38 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 101439644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).