4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C24H26F4N+ — CID 153466973

IUPAC4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(F)c3ccc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1
InChIInChI=1S/C24H26F4N/c1-14-9-15(2)16(3)19(10-14)22-12-20(25)18-8-7-17(11-21(18)29(22)6)13-23(4,5)24(26,27)28/h7-12H,13H2,1-6H3/q+1
InChIKeyIRNVNBCJIPVTQN-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.53
Rot. Bonds3

About 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium

4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 153466973) has the molecular formula C24H26F4N+ and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID153466973
Molecular FormulaC24H26F4N+
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(F)c3ccc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1
InChIInChI=1S/C24H26F4N/c1-14-9-15(2)16(3)19(10-14)22-12-20(25)18-8-7-17(11-21(18)29(22)6)13-23(4,5)24(26,27)28/h7-12H,13H2,1-6H3/q+1
InChIKeyIRNVNBCJIPVTQN-UHFFFAOYSA-N
XLogP6.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium with MolForge

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Related Compounds

2-(2,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
CID 161057723
7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium
CID 166015632
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
CID 157284589
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 161299419
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
CID 159255688
1-methyl-3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)benzene
CID 176585607
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 153466973) is 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2cc(F)c3ccc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1.
What is the InChIKey of 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is IRNVNBCJIPVTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N/c1-14-9-15(2)16(3)19(10-14)22-12-20(25)18-8-7-17(11-21(18)29(22)6)13-23(4,5)24(26,27)28/h7-12H,13H2,1-6H3/q+1.
What are the key properties of 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 404.47 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 153466973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).