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

C76H79F5N4O3+4 — CID 158659070

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

4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium (PubChem CID 158659070) has the molecular formula C76H79F5N4O3+4 and a molecular weight of 1191.48 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium
• PubChem CID: 158659070
• Molecular Formula: C76H79F5N4O3+4
• Molecular Weight: 1191.48 g/mol
• Exact Mass: 1190.61
• IUPAC Name: 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium
• SMILES: COc1ccc(-c2ccc(C(F)(F)F)c[n+]2C)c(C)c1.Cc1cc2c(cc1-c1cc(C(C)(C)C)cc[n+]1C)OCO2.Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1cccc2ccc3ccc[n+](C)c3c12.Cc1ccccc1-c1c(C)cc(F)cc1F
• InChI: InChI=1S/C18H22NO2.C15H15F3NO.C15H14N.C14H12F2.C14H16N/c1-12-8-16-17(21-11-20-16)10-14(12)15-9-13(18(2,3)4)6-7-19(15)5;1-10-8-12(20-3)5-6-13(10)14-7-4-11(9-19(14)2)15(16,17)18;1-11-5-3-6-12-8-9-13-7-4-10-16(2)15(13)14(11)12;1-9-5-3-4-6-12(9)14-10(2)7-11(15)8-13(14)16;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3/h6-10H,11H2,1-5H3;4-9H,1-3H3;3-10H,1-2H3;3-8H,1-2H3;4-10H,1-3H3/q3*+1;;+1
• InChIKey: MISIUMMFAZDMCF-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 43.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.48
LogP ≤ 5	17.20
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;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium?

The IUPAC name of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium (CID 158659070) is 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)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;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium?

The canonical SMILES for 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium is COc1ccc(-c2ccc(C(F)(F)F)c[n+]2C)c(C)c1.Cc1cc2c(cc1-c1cc(C(C)(C)C)cc[n+]1C)OCO2.Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1cccc2ccc3ccc[n+](C)c3c12.Cc1ccccc1-c1c(C)cc(F)cc1F.

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

The InChIKey is MISIUMMFAZDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2.C15H15F3NO.C15H14N.C14H12F2.C14H16N/c1-12-8-16-17(21-11-20-16)10-14(12)15-9-13(18(2,3)4)6-7-19(15)5;1-10-8-12(20-3)5-6-13(10)14-7-4-11(9-19(14)2)15(16,17)18;1-11-5-3-6-12-8-9-13-7-4-10-16(2)15(13)14(11)12;1-9-5-3-4-6-12(9)14-10(2)7-11(15)8-13(14)16;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3/h6-10H,11H2,1-5H3;4-9H,1-3H3;3-10H,1-2H3;3-8H,1-2H3;4-10H,1-3H3/q3*+1;;+1.

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

4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium has a molecular weight of 1191.48 g/mol, XLogP of 17.20, 5 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;1,5-difluoro-3-methyl-2-(2-methylphenyl)benzene;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 158659070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).