4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

C43H48NO+ — CID 171723734

About 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 171723734) has the molecular formula C43H48NO+ and a molecular weight of 601.91 g/mol. Its IUPAC name is 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 171723734
• Molecular Formula: C43H48NO+
• Molecular Weight: 601.91 g/mol
• Exact Mass: 601.42
• IUPAC Name: 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1cc(C(C)C)c(-c2cc(-c3c(C)ccc4c3oc3ccccc34)[n+](C)cc2C([2H])([2H])[2H])c(C(C)C)c1
• InChI: InChI=1S/C43H48NO/c1-26(2)35-21-32(31-18-16-30(17-19-31)24-43(7,8)9)22-36(27(3)4)41(35)37-23-38(44(10)25-29(37)6)40-28(5)15-20-34-33-13-11-12-14-39(33)45-42(34)40/h11-23,25-27H,24H2,1-10H3/q+1/i6D3,18D,19D,24D2
• InChIKey: IWRWWOXVXYIZSL-QELAPMGHSA-N
• XLogP: 11.86
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.91
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 171723734) is 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1cc(C(C)C)c(-c2cc(-c3c(C)ccc4c3oc3ccccc34)[n+](C)cc2C([2H])([2H])[2H])c(C(C)C)c1.

What is the InChIKey of 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is IWRWWOXVXYIZSL-QELAPMGHSA-N. The full InChI is InChI=1S/C43H48NO/c1-26(2)35-21-32(31-18-16-30(17-19-31)24-43(7,8)9)22-36(27(3)4)41(35)37-23-38(44(10)25-29(37)6)40-28(5)15-20-34-33-13-11-12-14-39(33)45-42(34)40/h11-23,25-27H,24H2,1-10H3/q+1/i6D3,18D,19D,24D2.

What are the key properties of 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?

4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 601.91 g/mol, XLogP of 11.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 171723734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).