1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium

C22H17F3N+ — CID 166054761

IUPAC1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium
SMILESCc1c(-c2ccc3cc(C(F)(F)F)ccc3[n+]2C)ccc2ccccc12
InChIInChI=1S/C22H17F3N/c1-14-18-6-4-3-5-15(18)7-10-19(14)21-11-8-16-13-17(22(23,24)25)9-12-20(16)26(21)2/h3-13H,1-2H3/q+1
InChIKeyRYUCCOCQFUPKBO-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.81
Rot. Bonds1

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

1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium (PubChem CID 166054761) has the molecular formula C22H17F3N+ and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium
PubChem CID166054761
Molecular FormulaC22H17F3N+
Molecular Weight352.38 g/mol
Exact Mass352.13
IUPAC Name1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium
SMILESCc1c(-c2ccc3cc(C(F)(F)F)ccc3[n+]2C)ccc2ccccc12
InChIInChI=1S/C22H17F3N/c1-14-18-6-4-3-5-15(18)7-10-19(14)21-11-8-16-13-17(22(23,24)25)9-12-20(16)26(21)2/h3-13H,1-2H3/q+1
InChIKeyRYUCCOCQFUPKBO-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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404904
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
CID 170405693
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
2-[8-fluoro-3-methyl-2,7-bis(trifluoromethyl)dibenzofuran-4-yl]-1-methyl-6-(trifluoromethyl)quinolin-1-ium
CID 170219895
9-methyl-10-(1-methylnaphthalen-2-yl)-3,7-dithia-9-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 153422108
1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium
CID 166054527
2-(trifluoromethyl)benzo[c]phenanthrene
CID 44623566
1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
CID 170405656
2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium?
The IUPAC name of 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium (CID 166054761) is 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium?
The canonical SMILES for 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium is Cc1c(-c2ccc3cc(C(F)(F)F)ccc3[n+]2C)ccc2ccccc12.
What is the InChIKey of 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium?
The InChIKey is RYUCCOCQFUPKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N/c1-14-18-6-4-3-5-15(18)7-10-19(14)21-11-8-16-13-17(22(23,24)25)9-12-20(16)26(21)2/h3-13H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium?
1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-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 1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium is sourced from PubChem (CID 166054761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).