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

C115H137F3N5+5 — CID 161057723

About 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

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 (PubChem CID 161057723) has the molecular formula C115H137F3N5+5 and a molecular weight of 1646.39 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161057723
• Molecular Formula: C115H137F3N5+5
• Molecular Weight: 1646.39 g/mol
• Exact Mass: 1645.08
• IUPAC Name: 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
• SMILES: Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(CC(C)(C)C)cccc3[n+]2C)c1.Cc1ccc(C)c(-c2ccc3c(CC(C)(C)C)cccc3[n+]2C)c1.Cc1ccccc1-c1ccc2c(CC(C)(C)C)cccc2[n+]1C.Cc1ccccc1-c1ccc2cc(CC(C)(C)C(F)(F)F)ccc2[n+]1C
• InChI: InChI=1S/2C24H30N.C23H28N.C22H23F3N.C22H26N/c1-16-13-17(2)18(3)21(14-16)23-12-11-20-19(15-24(4,5)6)9-8-10-22(20)25(23)7;1-16-12-17(2)18(3)21(13-16)23-14-19(15-24(4,5)6)20-10-8-9-11-22(20)25(23)7;1-16-10-11-17(2)20(14-16)22-13-12-19-18(15-23(3,4)5)8-7-9-21(19)24(22)6;1-15-7-5-6-8-18(15)20-12-10-17-13-16(9-11-19(17)26(20)4)14-21(2,3)22(23,24)25;1-16-9-6-7-11-18(16)21-14-13-19-17(15-22(2,3)4)10-8-12-20(19)23(21)5/h2*8-14H,15H2,1-7H3;7-14H,15H2,1-6H3;5-13H,14H2,1-4H3;6-14H,15H2,1-5H3/q5*+1
• InChIKey: PHJXGJYPMIWNPD-UHFFFAOYSA-N
• XLogP: 28.23
• TPSA: 19.40 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1646.39
LogP ≤ 5	28.23
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C)c(C)c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(CC(C)(C)C)cccc3[n+]2C)c1.Cc1ccc(C)c(-c2ccc3c(CC(C)(C)C)cccc3[n+]2C)c1.Cc1ccccc1-c1ccc2c(CC(C)(C)C)cccc2[n+]1C.Cc1ccccc1-c1ccc2cc(CC(C)(C)C(F)(F)F)ccc2[n+]1C.

What is the InChIKey of 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?

The InChIKey is PHJXGJYPMIWNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H30N.C23H28N.C22H23F3N.C22H26N/c1-16-13-17(2)18(3)21(14-16)23-12-11-20-19(15-24(4,5)6)9-8-10-22(20)25(23)7;1-16-12-17(2)18(3)21(13-16)23-14-19(15-24(4,5)6)20-10-8-9-11-22(20)25(23)7;1-16-10-11-17(2)20(14-16)22-13-12-19-18(15-23(3,4)5)8-7-9-21(19)24(22)6;1-15-7-5-6-8-18(15)20-12-10-17-13-16(9-11-19(17)26(20)4)14-21(2,3)22(23,24)25;1-16-9-6-7-11-18(16)21-14-13-19-17(15-22(2,3)4)10-8-12-20(19)23(21)5/h2*8-14H,15H2,1-7H3;7-14H,15H2,1-6H3;5-13H,14H2,1-4H3;6-14H,15H2,1-5H3/q5*+1.

What are the key properties of 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?

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 has a molecular weight of 1646.39 g/mol, XLogP of 28.23, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161057723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).