2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium

C22H17F3N+ — CID 166054517

IUPAC2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
SMILESCc1cc2ccccc2cc1-c1c2ccc(C(F)(F)F)cc2cc[n+]1C
InChIInChI=1S/C22H17F3N/c1-14-11-15-5-3-4-6-16(15)13-20(14)21-19-8-7-18(22(23,24)25)12-17(19)9-10-26(21)2/h3-13H,1-2H3/q+1
InChIKeyNOUOSRJEAJCVSR-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.81
Rot. Bonds1

About 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium

2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium (PubChem CID 166054517) has the molecular formula C22H17F3N+ and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
PubChem CID166054517
Molecular FormulaC22H17F3N+
Molecular Weight352.38 g/mol
Exact Mass352.13
IUPAC Name2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
SMILESCc1cc2ccccc2cc1-c1c2ccc(C(F)(F)F)cc2cc[n+]1C
InChIInChI=1S/C22H17F3N/c1-14-11-15-5-3-4-6-16(15)13-20(14)21-19-8-7-18(22(23,24)25)12-17(19)9-10-26(21)2/h3-13H,1-2H3/q+1
InChIKeyNOUOSRJEAJCVSR-UHFFFAOYSA-N
XLogP5.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-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

Related Compounds

2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium
CID 170259581
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 155639106
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 155637731
dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 176592494
2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638438
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155637620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium (CID 166054517) is 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium is Cc1cc2ccccc2cc1-c1c2ccc(C(F)(F)F)cc2cc[n+]1C.
What is the InChIKey of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium?
The InChIKey is NOUOSRJEAJCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N/c1-14-11-15-5-3-4-6-16(15)13-20(14)21-19-8-7-18(22(23,24)25)12-17(19)9-10-26(21)2/h3-13H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium?
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium has a molecular weight of 352.38 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium is sourced from PubChem (CID 166054517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).