8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C84H106N4+4 — CID 159899249

About 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 159899249) has the molecular formula C84H106N4+4 and a molecular weight of 1180.85 g/mol. Its IUPAC name is 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 159899249
• Molecular Formula: C84H106N4+4
• Molecular Weight: 1180.85 g/mol
• Exact Mass: 1179.90
• IUPAC Name: 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: Cc1ccc(-c2cc3c(c[n+]2C)C(C)(C)CC3(C)C)c(C)c1.Cc1ccc(-c2cc3c(c[n+]2C)C2(C)CCC3C2(C)C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C2(C)CCC3([2H])C2(C)C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C2([2H])CCC3([2H])C2)c(C)c1
• InChI: InChI=1S/2C22H28N.C21H28N.C19H22N/c2*1-14-7-8-16(15(2)11-14)20-12-17-18-9-10-22(5,21(18,3)4)19(17)13-23(20)6;1-14-8-9-16(15(2)10-14)19-11-17-18(12-22(19)7)21(5,6)13-20(17,3)4;1-12-4-7-16(13(2)8-12)19-10-17-14-5-6-15(9-14)18(17)11-20(19)3/h2*7-8,11-13,18H,9-10H2,1-6H3;8-12H,13H2,1-7H3;4,7-8,10-11,14-15H,5-6,9H2,1-3H3/q4*+1/i1D3,18D;;;1D3,14D,15D
• InChIKey: CZCYHFLEYSUYFF-MJGJZYQKSA-N
• XLogP: 18.85
• TPSA: 15.52 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.85
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 159899249) is 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Cc1ccc(-c2cc3c(c[n+]2C)C(C)(C)CC3(C)C)c(C)c1.Cc1ccc(-c2cc3c(c[n+]2C)C2(C)CCC3C2(C)C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C2(C)CCC3([2H])C2(C)C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C2([2H])CCC3([2H])C2)c(C)c1.

What is the InChIKey of 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The InChIKey is CZCYHFLEYSUYFF-MJGJZYQKSA-N. The full InChI is InChI=1S/2C22H28N.C21H28N.C19H22N/c2*1-14-7-8-16(15(2)11-14)20-12-17-18-9-10-22(5,21(18,3)4)19(17)13-23(20)6;1-14-8-9-16(15(2)10-14)19-11-17-18(12-22(19)7)21(5,6)13-20(17,3)4;1-12-4-7-16(13(2)8-12)19-10-17-14-5-6-15(9-14)18(17)11-20(19)3/h2*7-8,11-13,18H,9-10H2,1-6H3;8-12H,13H2,1-7H3;4,7-8,10-11,14-15H,5-6,9H2,1-3H3/q4*+1/i1D3,18D;;;1D3,14D,15D.

What are the key properties of 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 1180.85 g/mol, XLogP of 18.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 159899249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).