1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium

C36H48N+ — CID 177271015

About 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium (PubChem CID 177271015) has the molecular formula C36H48N+ and a molecular weight of 497.81 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium
• PubChem CID: 177271015
• Molecular Formula: C36H48N+
• Molecular Weight: 497.81 g/mol
• Exact Mass: 497.40
• IUPAC Name: 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2cc(-c3c4c(cc5c3C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)cc[n+]2C)c(C)c1
• InChI: InChI=1S/C36H48N/c1-23-12-13-26(24(2)20-23)29-21-25(14-19-37(29)11)30-31-27(33(3,4)15-17-35(31,7)8)22-28-32(30)36(9,10)18-16-34(28,5)6/h12-14,19-22H,15-18H2,1-11H3/q+1/i1D3
• InChIKey: VXTADXOUWDWKEE-FIBGUPNXSA-N
• XLogP: 9.16
• TPSA: 3.88 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.81
LogP ≤ 5	9.16
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 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium (CID 177271015) is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2cc(-c3c4c(cc5c3C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)cc[n+]2C)c(C)c1.

What is the InChIKey of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium?

The InChIKey is VXTADXOUWDWKEE-FIBGUPNXSA-N. The full InChI is InChI=1S/C36H48N/c1-23-12-13-26(24(2)20-23)29-21-25(14-19-37(29)11)30-31-27(33(3,4)15-17-35(31,7)8)22-28-32(30)36(9,10)18-16-34(28,5)6/h12-14,19-22H,15-18H2,1-11H3/q+1/i1D3.

What are the key properties of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium?

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium has a molecular weight of 497.81 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium is sourced from PubChem (CID 177271015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).