2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium

C110H118N9O4+5 — CID 159488447

About 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium

2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium (PubChem CID 159488447) has the molecular formula C110H118N9O4+5 and a molecular weight of 1661.40 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium
• PubChem CID: 159488447
• Molecular Formula: C110H118N9O4+5
• Molecular Weight: 1661.40 g/mol
• Exact Mass: 1660.12
• IUPAC Name: 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium
• SMILES: Cc1ccccc1-c1ccc2ccccc2[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2nc(C)ccc23)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)cc(C([2H])([2H])[2H])c23)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)cc1C([2H])(C)C([2H])([2H])[2H]
• InChI: InChI=1S/2C24H27N2O.C23H25N2O.C22H23N2O.C17H16N/c1-13(2)19-11-20(26(7)12-16(19)5)22-15(4)10-14(3)21-18-9-8-17(6)25-24(18)27-23(21)22;1-13(2)19-11-20(26(7)12-16(19)5)22-14(3)8-9-18-21-15(4)10-17(6)25-24(21)27-23(18)22;1-13(2)19-11-20(25(6)12-15(19)4)21-14(3)7-9-17-18-10-8-16(5)24-23(18)26-22(17)21;1-13(2)16-10-11-24(5)19(12-16)20-14(3)6-8-17-18-9-7-15(4)23-22(18)25-21(17)20;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2/h2*8-13H,1-7H3;7-13H,1-6H3;6-13H,1-5H3;3-12H,1-2H3/q5*+1/i1D3,3D3,5D3,13D;1D3,4D3,5D3,13D;1D3,4D3,13D;1D3,13D
• InChIKey: BLXTWEUSNHXJFT-ICGHEBAVSA-N
• XLogP: 26.03
• TPSA: 123.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1661.40
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The IUPAC name of 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium (CID 159488447) is 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium.

What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The canonical SMILES for 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium is Cc1ccccc1-c1ccc2ccccc2[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2nc(C)ccc23)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)cc(C([2H])([2H])[2H])c23)cc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)cc1C([2H])(C)C([2H])([2H])[2H].

What is the InChIKey of 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The InChIKey is BLXTWEUSNHXJFT-ICGHEBAVSA-N. The full InChI is InChI=1S/2C24H27N2O.C23H25N2O.C22H23N2O.C17H16N/c1-13(2)19-11-20(26(7)12-16(19)5)22-15(4)10-14(3)21-18-9-8-17(6)25-24(18)27-23(21)22;1-13(2)19-11-20(26(7)12-16(19)5)22-14(3)8-9-18-21-15(4)10-17(6)25-24(21)27-23(18)22;1-13(2)19-11-20(25(6)12-15(19)4)21-14(3)7-9-17-18-10-8-16(5)24-23(18)26-22(17)21;1-13(2)16-10-11-24(5)19(12-16)20-14(3)6-8-17-18-9-7-15(4)23-22(18)25-21(17)20;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2/h2*8-13H,1-7H3;7-13H,1-6H3;6-13H,1-5H3;3-12H,1-2H3/q5*+1/i1D3,3D3,5D3,13D;1D3,4D3,5D3,13D;1D3,4D3,13D;1D3,13D;.

What are the key properties of 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium has a molecular weight of 1661.40 g/mol, XLogP of 26.03, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)quinolin-1-ium is sourced from PubChem (CID 159488447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).