5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C122H135F19N5+5 — CID 158079482

About 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium

5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 158079482) has the molecular formula C122H135F19N5+5 and a molecular weight of 2032.42 g/mol. Its IUPAC name is 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

• Compound Name: 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
• PubChem CID: 158079482
• Molecular Formula: C122H135F19N5+5
• Molecular Weight: 2032.42 g/mol
• Exact Mass: 2031.04
• IUPAC Name: 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
• SMILES: Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C(F)(F)F)c3c(F)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C(F)(F)F)c3cc(F)ccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C(F)(F)F)c3ccc(F)cc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(C)c(F)c(C)cc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(CC(C)(C)C(F)(F)F)cc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1
• InChI: InChI=1S/C29H34F6N.3C24H26F4N.C21H23FN/c1-17-11-18(2)19(3)23(12-17)24-10-9-22-21(16-27(6,7)29(33,34)35)13-20(14-25(22)36(24)8)15-26(4,5)28(30,31)32;1-14-9-15(2)16(3)19(10-14)22-11-17(13-23(4,5)24(26,27)28)20-12-18(25)7-8-21(20)29(22)6;1-14-9-15(2)16(3)20(10-14)21-11-17(13-23(4,5)24(26,27)28)19-8-7-18(25)12-22(19)29(21)6;1-14-10-15(2)16(3)18(11-14)21-12-17(13-23(4,5)24(26,27)28)22-19(25)8-7-9-20(22)29(21)6;1-12-9-13(2)15(4)18(10-12)19-8-7-17-16(5)21(22)14(3)11-20(17)23(19)6/h9-14H,15-16H2,1-8H3;3*7-12H,13H2,1-6H3;7-11H,1-6H3/q5*+1
• InChIKey: NSDPCAOJOVXWCI-UHFFFAOYSA-N
• XLogP: 33.11
• TPSA: 19.40 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2032.42
LogP ≤ 5	33.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

The IUPAC name of 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 158079482) is 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

What is the SMILES notation for 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

The canonical SMILES for 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C(F)(F)F)c3c(F)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C(F)(F)F)c3cc(F)ccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C(F)(F)F)c3ccc(F)cc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(C)c(F)c(C)cc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(CC(C)(C)C(F)(F)F)cc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1.

What is the InChIKey of 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

The InChIKey is NSDPCAOJOVXWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N.3C24H26F4N.C21H23FN/c1-17-11-18(2)19(3)23(12-17)24-10-9-22-21(16-27(6,7)29(33,34)35)13-20(14-25(22)36(24)8)15-26(4,5)28(30,31)32;1-14-9-15(2)16(3)19(10-14)22-11-17(13-23(4,5)24(26,27)28)20-12-18(25)7-8-21(20)29(22)6;1-14-9-15(2)16(3)20(10-14)21-11-17(13-23(4,5)24(26,27)28)19-8-7-18(25)12-22(19)29(21)6;1-14-10-15(2)16(3)18(11-14)21-12-17(13-23(4,5)24(26,27)28)22-19(25)8-7-9-20(22)29(21)6;1-12-9-13(2)15(4)18(10-12)19-8-7-17-16(5)21(22)14(3)11-20(17)23(19)6/h9-14H,15-16H2,1-8H3;3*7-12H,13H2,1-6H3;7-11H,1-6H3/q5*+1.

What are the key properties of 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?

5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 2032.42 g/mol, XLogP of 33.11, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-fluoro-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-fluoro-1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-5,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 158079482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).