4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

C33H31N2O+ — CID 166043891

About 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (PubChem CID 166043891) has the molecular formula C33H31N2O+ and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
• PubChem CID: 166043891
• Molecular Formula: C33H31N2O+
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.26
• IUPAC Name: 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
• SMILES: [2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ccc5ccccc5c34)c2)nc1)C(C)(C)C
• InChI: InChI=1S/C33H31N2O/c1-21-10-13-26-31-25-9-7-6-8-23(25)12-15-29(31)36-32(26)30(21)28-18-24(16-17-35(28)5)27-14-11-22(20-34-27)19-33(2,3)4/h6-18,20H,19H2,1-5H3/q+1/i19D2
• InChIKey: JNQZXYNPGZUSSB-FKUWIZNHSA-N
• XLogP: 8.19
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?

The IUPAC name of 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (CID 166043891) is 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.

What is the SMILES notation for 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?

The canonical SMILES for 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is [2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ccc5ccccc5c34)c2)nc1)C(C)(C)C.

What is the InChIKey of 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?

The InChIKey is JNQZXYNPGZUSSB-FKUWIZNHSA-N. The full InChI is InChI=1S/C33H31N2O/c1-21-10-13-26-31-25-9-7-6-8-23(25)12-15-29(31)36-32(26)30(21)28-18-24(16-17-35(28)5)27-14-11-22(20-34-27)19-33(2,3)4/h6-18,20H,19H2,1-5H3/q+1/i19D2.

What are the key properties of 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?

4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium has a molecular weight of 473.64 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is sourced from PubChem (CID 166043891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).