2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C107H121F3N5+5 — CID 157357231

IUPAC2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCCCc1cc(-c2cc(C)cc(C)c2C)[n+](C)c2ccccc12.CCCc1cc(-c2cc(C)ccc2C)[n+](C)c2ccccc12.CCCc1cc(-c2ccccc2C)[n+](C)c2ccccc12.CCCc1cccc2c1ccc(-c1ccccc1C)[n+]2C.Cc1cc(C)c(C)c(-c2ccc3ccc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1
InChIInChI=1S/C24H27F3N.C22H26N.C21H24N.2C20H22N/c1-15-11-16(2)17(3)20(12-15)21-10-9-19-8-7-18(13-22(19)28(21)6)14-23(4,5)24(25,26)27;1-6-9-18-14-22(20-13-15(2)12-16(3)17(20)4)23(5)21-11-8-7-10-19(18)21;1-5-8-17-14-21(19-13-15(2)11-12-16(19)3)22(4)20-10-7-6-9-18(17)20;1-4-9-16-14-20(17-11-6-5-10-15(17)2)21(3)19-13-8-7-12-18(16)19;1-4-8-16-10-7-12-19-18(16)13-14-20(21(19)3)17-11-6-5-9-15(17)2/h7-13H,14H2,1-6H3;7-8,10-14H,6,9H2,1-5H3;6-7,9-14H,5,8H2,1-4H3;5-8,10-14H,4,9H2,1-3H3;5-7,9-14H,4,8H2,1-3H3/q5*+1
InChIKeyZMFGNCPLNWKOIK-UHFFFAOYSA-N
MW1534.17 g/mol
LogP25.68
Rot. Bonds15

About 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium

2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 157357231) has the molecular formula C107H121F3N5+5 and a molecular weight of 1534.17 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID157357231
Molecular FormulaC107H121F3N5+5
Molecular Weight1534.17 g/mol
Exact Mass1532.95
IUPAC Name2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCCCc1cc(-c2cc(C)cc(C)c2C)[n+](C)c2ccccc12.CCCc1cc(-c2cc(C)ccc2C)[n+](C)c2ccccc12.CCCc1cc(-c2ccccc2C)[n+](C)c2ccccc12.CCCc1cccc2c1ccc(-c1ccccc1C)[n+]2C.Cc1cc(C)c(C)c(-c2ccc3ccc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1
InChIInChI=1S/C24H27F3N.C22H26N.C21H24N.2C20H22N/c1-15-11-16(2)17(3)20(12-15)21-10-9-19-8-7-18(13-22(19)28(21)6)14-23(4,5)24(25,26)27;1-6-9-18-14-22(20-13-15(2)12-16(3)17(20)4)23(5)21-11-8-7-10-19(18)21;1-5-8-17-14-21(19-13-15(2)11-12-16(19)3)22(4)20-10-7-6-9-18(17)20;1-4-9-16-14-20(17-11-6-5-10-15(17)2)21(3)19-13-8-7-12-18(16)19;1-4-8-16-10-7-12-19-18(16)13-14-20(21(19)3)17-11-6-5-9-15(17)2/h7-13H,14H2,1-6H3;7-8,10-14H,6,9H2,1-5H3;6-7,9-14H,5,8H2,1-4H3;5-8,10-14H,4,9H2,1-3H3;5-7,9-14H,4,8H2,1-3H3/q5*+1
InChIKeyZMFGNCPLNWKOIK-UHFFFAOYSA-N
XLogP25.68
TPSA19.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.17
LogP ≤ 525.68
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'}

Analyze 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 157357231) is 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium is CCCc1cc(-c2cc(C)cc(C)c2C)[n+](C)c2ccccc12.CCCc1cc(-c2cc(C)ccc2C)[n+](C)c2ccccc12.CCCc1cc(-c2ccccc2C)[n+](C)c2ccccc12.CCCc1cccc2c1ccc(-c1ccccc1C)[n+]2C.Cc1cc(C)c(C)c(-c2ccc3ccc(CC(C)(C)C(F)(F)F)cc3[n+]2C)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is ZMFGNCPLNWKOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N.C22H26N.C21H24N.2C20H22N/c1-15-11-16(2)17(3)20(12-15)21-10-9-19-8-7-18(13-22(19)28(21)6)14-23(4,5)24(25,26)27;1-6-9-18-14-22(20-13-15(2)12-16(3)17(20)4)23(5)21-11-8-7-10-19(18)21;1-5-8-17-14-21(19-13-15(2)11-12-16(19)3)22(4)20-10-7-6-9-18(17)20;1-4-9-16-14-20(17-11-6-5-10-15(17)2)21(3)19-13-8-7-12-18(16)19;1-4-8-16-10-7-12-19-18(16)13-14-20(21(19)3)17-11-6-5-9-15(17)2/h7-13H,14H2,1-6H3;7-8,10-14H,6,9H2,1-5H3;6-7,9-14H,5,8H2,1-4H3;5-8,10-14H,4,9H2,1-3H3;5-7,9-14H,4,8H2,1-3H3/q5*+1.
What are the key properties of 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 1534.17 g/mol, XLogP of 25.68, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1-methyl-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-4-propylquinolin-1-ium;1-methyl-2-(2-methylphenyl)-5-propylquinolin-1-ium;1-methyl-4-propyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 157357231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).