1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium

C22H17F3N+ — CID 166054527

IUPAC1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium
SMILESCc1ccc2ccccc2c1-c1ccc2c(C(F)(F)F)cccc2[n+]1C
InChIInChI=1S/C22H17F3N/c1-14-10-11-15-6-3-4-7-16(15)21(14)20-13-12-17-18(22(23,24)25)8-5-9-19(17)26(20)2/h3-13H,1-2H3/q+1
InChIKeyDQHYYCYFSJYSDY-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.81
Rot. Bonds1

About 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium

1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium (PubChem CID 166054527) has the molecular formula C22H17F3N+ and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium
PubChem CID166054527
Molecular FormulaC22H17F3N+
Molecular Weight352.38 g/mol
Exact Mass352.13
IUPAC Name1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium
SMILESCc1ccc2ccccc2c1-c1ccc2c(C(F)(F)F)cccc2[n+]1C
InChIInChI=1S/C22H17F3N/c1-14-10-11-15-6-3-4-7-16(15)21(14)20-13-12-17-18(22(23,24)25)8-5-9-19(17)26(20)2/h3-13H,1-2H3/q+1
InChIKeyDQHYYCYFSJYSDY-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

2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium
CID 166054761
2-methyl-3-(2-methylnaphthalen-1-yl)phenanthro[9,10-c]pyridin-2-ium
CID 59575248
2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787829
1-methyl-7-(trifluoromethyl)chrysene
CID 58362219
1-methyl-2-(2,9,9-trimethylfluoren-1-yl)quinolin-1-ium
CID 164787286
2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787893
2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787558
1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
CID 170405656
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
CID 153464767

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium (CID 166054527) is 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium is Cc1ccc2ccccc2c1-c1ccc2c(C(F)(F)F)cccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium?
The InChIKey is DQHYYCYFSJYSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N/c1-14-10-11-15-6-3-4-7-16(15)21(14)20-13-12-17-18(22(23,24)25)8-5-9-19(17)26(20)2/h3-13H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium?
1-methyl-2-(2-methylnaphthalen-1-yl)-5-(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-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium is sourced from PubChem (CID 166054527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).