4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium

C75H78F2N5O2S+5 — CID 162063037

About 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium

4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium (PubChem CID 162063037) has the molecular formula C75H78F2N5O2S+5 and a molecular weight of 1151.54 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium
• PubChem CID: 162063037
• Molecular Formula: C75H78F2N5O2S+5
• Molecular Weight: 1151.54 g/mol
• Exact Mass: 1150.58
• IUPAC Name: 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium
• SMILES: Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.Cc1cc2c(cc1-c1cc(C(C)(C)C)cc[n+]1C)OCO2.Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1cccc2ccc3ccc[n+](C)c3c12
• InChI: InChI=1S/C18H22NO2.C15H14NS.C15H14N.C14H16N.C13H12F2N/c1-12-8-16-17(21-11-20-16)10-14(12)15-9-13(18(2,3)4)6-7-19(15)5;1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-11-5-3-6-12-8-9-13-7-4-10-16(2)15(13)14(11)12;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2/h6-10H,11H2,1-5H3;3-10H,1-2H3;3-10H,1-2H3;4-10H,1-3H3;3-8H,1-2H3/q5*+1
• InChIKey: SFZUMCUZYTVGSH-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 37.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.54
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?

The IUPAC name of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium (CID 162063037) is 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium.

What is the SMILES notation for 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?

The canonical SMILES for 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium is Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.Cc1cc2c(cc1-c1cc(C(C)(C)C)cc[n+]1C)OCO2.Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1cccc2ccc3ccc[n+](C)c3c12.

What is the InChIKey of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?

The InChIKey is SFZUMCUZYTVGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2.C15H14NS.C15H14N.C14H16N.C13H12F2N/c1-12-8-16-17(21-11-20-16)10-14(12)15-9-13(18(2,3)4)6-7-19(15)5;1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-11-5-3-6-12-8-9-13-7-4-10-16(2)15(13)14(11)12;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2/h6-10H,11H2,1-5H3;3-10H,1-2H3;3-10H,1-2H3;4-10H,1-3H3;3-8H,1-2H3/q5*+1.

What are the key properties of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?

4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium has a molecular weight of 1151.54 g/mol, XLogP of 15.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium is sourced from PubChem (CID 162063037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).