5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C24H27FN+ — CID 123368577

IUPAC5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3c(C4CCCC4)c(F)ccc3[n+]2C)c1
InChIInChI=1S/C24H27FN/c1-15-13-16(2)17(3)20(14-15)23-11-9-19-22(26(23)4)12-10-21(25)24(19)18-7-5-6-8-18/h9-14,18H,5-8H2,1-4H3/q+1
InChIKeySPFMIVIZTFUTHP-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.05
Rot. Bonds2

About 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 123368577) has the molecular formula C24H27FN+ and a molecular weight of 348.49 g/mol. Its IUPAC name is 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID123368577
Molecular FormulaC24H27FN+
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3c(C4CCCC4)c(F)ccc3[n+]2C)c1
InChIInChI=1S/C24H27FN/c1-15-13-16(2)17(3)20(14-15)23-11-9-19-22(26(23)4)12-10-21(25)24(19)18-7-5-6-8-18/h9-14,18H,5-8H2,1-4H3/q+1
InChIKeySPFMIVIZTFUTHP-UHFFFAOYSA-N
XLogP6.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.05
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

5-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium
CID 123844364
5-cyclohexyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium;5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159814495
2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium
CID 170384578
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
CID 157284589
5-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;5-cyclopentyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5,7-bis(2-methylpropyl)quinolin-1-ium;6-fluoro-1-methyl-5,7-bis(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159924826

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 123368577) is 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2ccc3c(C4CCCC4)c(F)ccc3[n+]2C)c1.
What is the InChIKey of 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is SPFMIVIZTFUTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN/c1-15-13-16(2)17(3)20(14-15)23-11-9-19-22(26(23)4)12-10-21(25)24(19)18-7-5-6-8-18/h9-14,18H,5-8H2,1-4H3/q+1.
What are the key properties of 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 348.49 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 123368577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).