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

C34H38NO+ — CID 171723629

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

5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 171723629) has the molecular formula C34H38NO+ and a molecular weight of 480.71 g/mol. Its IUPAC name is 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
• PubChem CID: 171723629
• Molecular Formula: C34H38NO+
• Molecular Weight: 480.71 g/mol
• Exact Mass: 480.32
• IUPAC Name: 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
• SMILES: [2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1cc(-c2c(C)ccc3c2oc2ccccc23)[n+](C)cc1C(C)(C)C
• InChI: InChI=1S/C34H38NO/c1-22-13-18-26-25-11-9-10-12-30(25)36-32(26)31(22)29-19-27(28(21-35(29)8)34(5,6)7)24-16-14-23(15-17-24)20-33(2,3)4/h9-19,21H,20H2,1-8H3/q+1/i16D,17D,20D2
• InChIKey: NHVSXARKRCPVTN-WKVWBAEXSA-N
• XLogP: 8.94
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.71
LogP ≤ 5	8.94
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 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

The IUPAC name of 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 171723629) is 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

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

The canonical SMILES for 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is [2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1cc(-c2c(C)ccc3c2oc2ccccc23)[n+](C)cc1C(C)(C)C.

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

The InChIKey is NHVSXARKRCPVTN-WKVWBAEXSA-N. The full InChI is InChI=1S/C34H38NO/c1-22-13-18-26-25-11-9-10-12-30(25)36-32(26)31(22)29-19-27(28(21-35(29)8)34(5,6)7)24-16-14-23(15-17-24)20-33(2,3)4/h9-19,21H,20H2,1-8H3/q+1/i16D,17D,20D2.

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

5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 480.71 g/mol, XLogP of 8.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 171723629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).