4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene

C94H110N5+5 — CID 158806423

About 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene

4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene (PubChem CID 158806423) has the molecular formula C94H110N5+5 and a molecular weight of 1322.02 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene
• PubChem CID: 158806423
• Molecular Formula: C94H110N5+5
• Molecular Weight: 1322.02 g/mol
• Exact Mass: 1320.95
• IUPAC Name: 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene
• SMILES: Cc1ccc(-c2cc3c(c[n+]2C)C2CCC3C2)c(C)c1.Cc1ccc(-c2cc3c(c[n+]2C)C2CCC3C2)c(C)c1.Cc1ccc(-c2cc3c(c[n+]2C)CC2CC3C2)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)C([2H])([2H])CC3([2H])C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C([2H])([2H])C2CC3([2H])C2)c(C)c1
• InChI: InChI=1S/4C19H22N.C18H22N/c2*1-12-4-7-16(13(2)8-12)19-10-17-14-5-6-15(9-14)18(17)11-20(19)3;2*1-12-4-5-17(13(2)6-12)19-10-18-15-7-14(8-15)9-16(18)11-20(19)3;1-12-5-8-16(14(3)11-12)18-17-13(2)6-7-15(17)9-10-19(18)4/h2*4,7-8,10-11,14-15H,5-6,9H2,1-3H3;2*4-6,10-11,14-15H,7-9H2,1-3H3;5,8-11,13H,6-7H2,1-4H3/q5*+1/i;;1D3,9D2,15D;;1D3,7D2,13D
• InChIKey: GEDGVRZGIPQMII-JNOXCZKDSA-N
• XLogP: 19.85
• TPSA: 19.40 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1322.02
LogP ≤ 5	19.85
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 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

The IUPAC name of 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene (CID 158806423) is 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene is Cc1ccc(-c2cc3c(c[n+]2C)C2CCC3C2)c(C)c1.Cc1ccc(-c2cc3c(c[n+]2C)C2CCC3C2)c(C)c1.Cc1ccc(-c2cc3c(c[n+]2C)CC2CC3C2)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)C([2H])([2H])CC3([2H])C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)C([2H])([2H])C2CC3([2H])C2)c(C)c1.

What is the InChIKey of 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

The InChIKey is GEDGVRZGIPQMII-JNOXCZKDSA-N. The full InChI is InChI=1S/4C19H22N.C18H22N/c2*1-12-4-7-16(13(2)8-12)19-10-17-14-5-6-15(9-14)18(17)11-20(19)3;2*1-12-4-5-17(13(2)6-12)19-10-18-15-7-14(8-15)9-16(18)11-20(19)3;1-12-5-8-16(14(3)11-12)18-17-13(2)6-7-15(17)9-10-19(18)4/h2*4,7-8,10-11,14-15H,5-6,9H2,1-3H3;2*4-6,10-11,14-15H,7-9H2,1-3H3;5,8-11,13H,6-7H2,1-4H3/q5*+1/i;;1D3,9D2,15D;;1D3,7D2,13D.

What are the key properties of 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene has a molecular weight of 1322.02 g/mol, XLogP of 19.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 158806423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).