1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium

C27H31N2O+ — CID 176822853

About 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium

1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium (PubChem CID 176822853) has the molecular formula C27H31N2O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
• PubChem CID: 176822853
• Molecular Formula: C27H31N2O+
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.24
• IUPAC Name: 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4c(ccc23)C(C)(C)CCC4(C)C)n1
• InChI: InChI=1S/C27H31N2O/c1-16-8-9-18-19-10-11-20-22(27(5,6)14-13-26(20,3)4)24(19)30-23(18)21(16)25-28-17(2)12-15-29(25)7/h8-12,15H,13-14H2,1-7H3/q+1
• InChIKey: XVOHFYBJOLEOPL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	6.44
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 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium?

The IUPAC name of 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium (CID 176822853) is 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c4c(ccc23)C(C)(C)CCC4(C)C)n1.

What is the InChIKey of 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium?

The InChIKey is XVOHFYBJOLEOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O/c1-16-8-9-18-19-10-11-20-22(27(5,6)14-13-26(20,3)4)24(19)30-23(18)21(16)25-28-17(2)12-15-29(25)7/h8-12,15H,13-14H2,1-7H3/q+1.

What are the key properties of 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium?

1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium has a molecular weight of 399.56 g/mol, XLogP of 6.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium is sourced from PubChem (CID 176822853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).