6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium

C138H149FN5OS+5 — CID 159463422

About 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium

6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium (PubChem CID 159463422) has the molecular formula C138H149FN5OS+5 and a molecular weight of 1944.81 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
• PubChem CID: 159463422
• Molecular Formula: C138H149FN5OS+5
• Molecular Weight: 1944.81 g/mol
• Exact Mass: 1943.14
• IUPAC Name: 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
• SMILES: Cc1cc(-c2c3ccc(C4CC5CCC4CC5)cc3cc[n+]2C)c(C)c(C)c1F.Cc1cc2c(cc1-c1c3ccc(C4CC5CCC4CC5)cc3cc[n+]1C)CCC2.Cc1cc2ccccc2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C.Cc1cc2ccoc2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C.Cc1cc2ccsc2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C
• InChI: InChI=1S/C29H30N.C28H32N.C27H31FN.C27H28NO.C27H28NS/c1-19-15-22-5-3-4-6-23(22)18-27(19)29-26-12-11-24(17-25(26)13-14-30(29)2)28-16-20-7-9-21(28)10-8-20;1-18-14-21-4-3-5-22(21)17-26(18)28-25-11-10-23(16-24(25)12-13-29(28)2)27-15-19-6-8-20(27)9-7-19;1-16-13-24(17(2)18(3)26(16)28)27-23-10-9-21(15-22(23)11-12-29(27)4)25-14-19-5-7-20(25)8-6-19;2*1-17-13-22-10-12-29-26(22)16-24(17)27-23-8-7-20(15-21(23)9-11-28(27)2)25-14-18-3-5-19(25)6-4-18/h3-6,11-15,17-18,20-21,28H,7-10,16H2,1-2H3;10-14,16-17,19-20,27H,3-9,15H2,1-2H3;9-13,15,19-20,25H,5-8,14H2,1-4H3;2*7-13,15-16,18-19,25H,3-6,14H2,1-2H3/q5*+1
• InChIKey: VTTAPDYBXAFYOQ-UHFFFAOYSA-N
• XLogP: 34.03
• TPSA: 32.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1944.81
LogP ≤ 5	34.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?

The IUPAC name of 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium (CID 159463422) is 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium.

What is the SMILES notation for 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?

The canonical SMILES for 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium is Cc1cc(-c2c3ccc(C4CC5CCC4CC5)cc3cc[n+]2C)c(C)c(C)c1F.Cc1cc2c(cc1-c1c3ccc(C4CC5CCC4CC5)cc3cc[n+]1C)CCC2.Cc1cc2ccccc2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C.Cc1cc2ccoc2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C.Cc1cc2ccsc2cc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C.

What is the InChIKey of 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?

The InChIKey is VTTAPDYBXAFYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N.C28H32N.C27H31FN.C27H28NO.C27H28NS/c1-19-15-22-5-3-4-6-23(22)18-27(19)29-26-12-11-24(17-25(26)13-14-30(29)2)28-16-20-7-9-21(28)10-8-20;1-18-14-21-4-3-5-22(21)17-26(18)28-25-11-10-23(16-24(25)12-13-29(28)2)27-15-19-6-8-20(27)9-7-19;1-16-13-24(17(2)18(3)26(16)28)27-23-10-9-21(15-22(23)11-12-29(27)4)25-14-19-5-7-20(25)8-6-19;2*1-17-13-22-10-12-29-26(22)16-24(17)27-23-8-7-20(15-21(23)9-11-28(27)2)25-14-18-3-5-19(25)6-4-18/h3-6,11-15,17-18,20-21,28H,7-10,16H2,1-2H3;10-14,16-17,19-20,27H,3-9,15H2,1-2H3;9-13,15,19-20,25H,5-8,14H2,1-4H3;2*7-13,15-16,18-19,25H,3-6,14H2,1-2H3/q5*+1.

What are the key properties of 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?

6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium has a molecular weight of 1944.81 g/mol, XLogP of 34.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bicyclo[2.2.2]octanyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)isoquinolin-2-ium;6-(2-bicyclo[2.2.2]octanyl)-2-methyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 159463422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).