2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium

C18H16NO2+ — CID 123457115

IUPAC2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
SMILESCc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCO2
InChIInChI=1S/C18H16NO2/c1-12-9-16-17(21-11-20-16)10-15(12)18-14-6-4-3-5-13(14)7-8-19(18)2/h3-10H,11H2,1-2H3/q+1
InChIKeyFODDAQZBQYHJPW-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.37
Rot. Bonds1

About 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium

2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium (PubChem CID 123457115) has the molecular formula C18H16NO2+ and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
PubChem CID123457115
Molecular FormulaC18H16NO2+
Molecular Weight278.33 g/mol
Exact Mass278.12
IUPAC Name2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
SMILESCc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCO2
InChIInChI=1S/C18H16NO2/c1-12-9-16-17(21-11-20-16)10-15(12)18-14-6-4-3-5-13(14)7-8-19(18)2/h3-10H,11H2,1-2H3/q+1
InChIKeyFODDAQZBQYHJPW-UHFFFAOYSA-N
XLogP3.37
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
CID 164849094
21-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
CID 138971951
5-methylbenzo[g][1,3]benzodioxole
CID 90367464
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 155638766
2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
CID 153276028
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
CID 170384740

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium (CID 123457115) is 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium is Cc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCO2.
What is the InChIKey of 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium?
The InChIKey is FODDAQZBQYHJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO2/c1-12-9-16-17(21-11-20-16)10-15(12)18-14-6-4-3-5-13(14)7-8-19(18)2/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium?
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium has a molecular weight of 278.33 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium is sourced from PubChem (CID 123457115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).