5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium

C99H114N6O2+4 — CID 158937395

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium

5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium (PubChem CID 158937395) has the molecular formula C99H114N6O2+4 and a molecular weight of 1432.11 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium
• PubChem CID: 158937395
• Molecular Formula: C99H114N6O2+4
• Molecular Weight: 1432.11 g/mol
• Exact Mass: 1430.97
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium
• SMILES: Cc1ccc(-c2cc(C)c(CC(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cc2c(oc3nc(C)ccc32)c(-c2ccc3c(C([2H])([2H])C(C)C)cccc3[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c3ccccc3c3c1oc1nc(C)ccc13)[n+]2C)C(C)C
• InChI: InChI=1S/C31H29N2O.C28H29N2O.2C20H28N/c1-18(2)17-21-9-8-12-26-23(21)15-16-27(33(26)5)28-20(4)22-10-6-7-11-24(22)29-25-14-13-19(3)32-31(25)34-30(28)29;1-16(2)14-20-8-7-9-24-21(20)12-13-25(30(24)6)26-19(5)17(3)15-23-22-11-10-18(4)29-28(22)31-27(23)26;2*1-14-8-9-18(16(3)10-14)19-11-15(2)17(13-21(19)7)12-20(4,5)6/h6-16,18H,17H2,1-5H3;7-13,15-16H,14H2,1-6H3;2*8-11,13H,12H2,1-7H3/q4*+1/i17D2;3D3,14D2;1D3,12D2
• InChIKey: DGKIQYDPMZPLGA-NQMJXZGXSA-N
• XLogP: 23.73
• TPSA: 67.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1432.11
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium (CID 158937395) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium.

What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium?

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium is Cc1ccc(-c2cc(C)c(CC(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cc2c(oc3nc(C)ccc32)c(-c2ccc3c(C([2H])([2H])C(C)C)cccc3[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)c(C)c1.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c3ccccc3c3c1oc1nc(C)ccc13)[n+]2C)C(C)C.

What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium?

The InChIKey is DGKIQYDPMZPLGA-NQMJXZGXSA-N. The full InChI is InChI=1S/C31H29N2O.C28H29N2O.2C20H28N/c1-18(2)17-21-9-8-12-26-23(21)15-16-27(33(26)5)28-20(4)22-10-6-7-11-24(22)29-25-14-13-19(3)32-31(25)34-30(28)29;1-16(2)14-20-8-7-9-24-21(20)12-13-25(30(24)6)26-19(5)17(3)15-23-22-11-10-18(4)29-28(22)31-27(23)26;2*1-14-8-9-18(16(3)10-14)19-11-15(2)17(13-21(19)7)12-20(4,5)6/h6-16,18H,17H2,1-5H3;7-13,15-16H,14H2,1-6H3;2*8-11,13H,12H2,1-7H3/q4*+1/i17D2;3D3,14D2;1D3,12D2;.

What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium?

5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium has a molecular weight of 1432.11 g/mol, XLogP of 23.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-6-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2-(2,4-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 158937395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).