9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

C25H23N2O+ — CID 140827762

About 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 140827762) has the molecular formula C25H23N2O+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 140827762
• Molecular Formula: C25H23N2O+
• Molecular Weight: 367.47 g/mol
• Exact Mass: 367.18
• IUPAC Name: 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
• SMILES: Cc1cc(-c2c(C)cc(C)c3c2oc2ncc4ccccc4c23)[n+](C)cc1C
• InChI: InChI=1S/C25H23N2O/c1-14-11-20(27(5)13-17(14)4)21-15(2)10-16(3)22-23-19-9-7-6-8-18(19)12-26-25(23)28-24(21)22/h6-13H,1-5H3/q+1
• InChIKey: AZVMRWOSOUVKTN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.47
LogP ≤ 5	5.86
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 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (CID 140827762) is 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is Cc1cc(-c2c(C)cc(C)c3c2oc2ncc4ccccc4c23)[n+](C)cc1C.

What is the InChIKey of 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is AZVMRWOSOUVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O/c1-14-11-20(27(5)13-17(14)4)21-15(2)10-16(3)22-23-19-9-7-6-8-18(19)12-26-25(23)28-24(21)22/h6-13H,1-5H3/q+1.

What are the key properties of 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?

9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 367.47 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 140827762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).