3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium

C110H127F3N5+5 — CID 158658577

About 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium

3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium (PubChem CID 158658577) has the molecular formula C110H127F3N5+5 and a molecular weight of 1576.25 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
• PubChem CID: 158658577
• Molecular Formula: C110H127F3N5+5
• Molecular Weight: 1576.25 g/mol
• Exact Mass: 1575.00
• IUPAC Name: 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
• SMILES: Cc1ccccc1-c1c(CC(C)(C)C)cc2ccccc2[n+]1C.Cc1ccccc1-c1cc(CC(C)(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1ccc2c(CC(C)(C)C(F)(F)F)cccc2[n+]1C.Cc1ccccc1-c1ccc2cc(CC(C)(C)C)ccc2[n+]1C.Cc1ccccc1-c1ccc2ccc(CC(C)(C)C)cc2[n+]1C
• InChI: InChI=1S/C22H23F3N.4C22H26N/c1-15-8-5-6-10-17(15)20-13-12-18-16(9-7-11-19(18)26(20)4)14-21(2,3)22(23,24)25;1-16-10-6-8-12-19(16)21-18(15-22(2,3)4)14-17-11-7-9-13-20(17)23(21)5;1-16-10-6-7-11-18(16)21-14-17(15-22(2,3)4)19-12-8-9-13-20(19)23(21)5;1-16-8-6-7-9-19(16)21-13-11-18-14-17(15-22(2,3)4)10-12-20(18)23(21)5;1-16-8-6-7-9-19(16)20-13-12-18-11-10-17(15-22(2,3)4)14-21(18)23(20)5/h5-13H,14H2,1-4H3;4*6-14H,15H2,1-5H3/q5*+1
• InChIKey: XOHCOPBBMTZWOY-UHFFFAOYSA-N
• XLogP: 26.68
• TPSA: 19.40 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1576.25
LogP ≤ 5	26.68
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 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?

The IUPAC name of 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium (CID 158658577) is 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium.

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

The canonical SMILES for 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium is Cc1ccccc1-c1c(CC(C)(C)C)cc2ccccc2[n+]1C.Cc1ccccc1-c1cc(CC(C)(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1ccc2c(CC(C)(C)C(F)(F)F)cccc2[n+]1C.Cc1ccccc1-c1ccc2cc(CC(C)(C)C)ccc2[n+]1C.Cc1ccccc1-c1ccc2ccc(CC(C)(C)C)cc2[n+]1C.

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

The InChIKey is XOHCOPBBMTZWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N.4C22H26N/c1-15-8-5-6-10-17(15)20-13-12-18-16(9-7-11-19(18)26(20)4)14-21(2,3)22(23,24)25;1-16-10-6-8-12-19(16)21-18(15-22(2,3)4)14-17-11-7-9-13-20(17)23(21)5;1-16-10-6-7-11-18(16)21-14-17(15-22(2,3)4)19-12-8-9-13-20(19)23(21)5;1-16-8-6-7-9-19(16)21-13-11-18-14-17(15-22(2,3)4)10-12-20(18)23(21)5;1-16-8-6-7-9-19(16)20-13-12-18-11-10-17(15-22(2,3)4)14-21(18)23(20)5/h5-13H,14H2,1-4H3;4*6-14H,15H2,1-5H3/q5*+1.

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

3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium has a molecular weight of 1576.25 g/mol, XLogP of 26.68, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;6-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium is sourced from PubChem (CID 158658577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).