2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium

C37H42NO+ — CID 156661769

About 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium

2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium (PubChem CID 156661769) has the molecular formula C37H42NO+ and a molecular weight of 516.75 g/mol. Its IUPAC name is 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium
• PubChem CID: 156661769
• Molecular Formula: C37H42NO+
• Molecular Weight: 516.75 g/mol
• Exact Mass: 516.33
• IUPAC Name: 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(CC(C)(C)C)CC(C)(C)C)c1
• InChI: InChI=1S/C37H42NO/c1-23-16-17-38(9)31(18-23)33-24(2)14-15-26-28-19-27-25-12-10-11-13-29(25)37(21-35(3,4)5,22-36(6,7)8)30(27)20-32(28)39-34(26)33/h10-20H,21-22H2,1-9H3/q+1
• InChIKey: MRQOVDQWOCRPNU-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.75
LogP ≤ 5	9.83
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 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium?

The IUPAC name of 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium (CID 156661769) is 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium.

What is the SMILES notation for 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium?

The canonical SMILES for 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(CC(C)(C)C)CC(C)(C)C)c1.

What is the InChIKey of 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium?

The InChIKey is MRQOVDQWOCRPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42NO/c1-23-16-17-38(9)31(18-23)33-24(2)14-15-26-28-19-27-25-12-10-11-13-29(25)37(21-35(3,4)5,22-36(6,7)8)30(27)20-32(28)39-34(26)33/h10-20H,21-22H2,1-9H3/q+1.

What are the key properties of 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium?

2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium has a molecular weight of 516.75 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 156661769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).