1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline

C25H28N3O+ — CID 176823005

About 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline

1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 176823005) has the molecular formula C25H28N3O+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 176823005
• Molecular Formula: C25H28N3O+
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.22
• IUPAC Name: 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
• SMILES: Cc1ccc2c(oc3ncc4c(c32)C(C)(C)CCC4(C)C)c1-c1nccc[n+]1C
• InChI: InChI=1S/C25H28N3O/c1-15-8-9-16-19-20-17(24(2,3)10-11-25(20,4)5)14-27-23(19)29-21(16)18(15)22-26-12-7-13-28(22)6/h7-9,12-14H,10-11H2,1-6H3/q+1
• InChIKey: QIVQYFPMGOLWJQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 42.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline (CID 176823005) is 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline is Cc1ccc2c(oc3ncc4c(c32)C(C)(C)CCC4(C)C)c1-c1nccc[n+]1C.

What is the InChIKey of 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is QIVQYFPMGOLWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O/c1-15-8-9-16-19-20-17(24(2,3)10-11-25(20,4)5)14-27-23(19)29-21(16)18(15)22-26-12-7-13-28(22)6/h7-9,12-14H,10-11H2,1-6H3/q+1.

What are the key properties of 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline?

1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 386.52 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 176823005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).