8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline

C28H27N2O+ — CID 140828108

About 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline

8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 140828108) has the molecular formula C28H27N2O+ and a molecular weight of 408.54 g/mol. Its IUPAC name is 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 140828108
• Molecular Formula: C28H27N2O+
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.22
• IUPAC Name: 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
• SMILES: [2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncc5ccccc5c34)c2)CCCCC1
• InChI: InChI=1S/C28H27N2O/c1-18-12-13-23-26-22-11-7-6-10-21(22)17-29-28(26)31-27(23)25(18)24-16-20(14-15-30(24)2)19-8-4-3-5-9-19/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1/i19D
• InChIKey: TUCHIJANJQEYQW-YUIGOLOMSA-N
• XLogP: 6.98
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	6.98
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 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline (CID 140828108) is 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline.

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

The canonical SMILES for 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline is [2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncc5ccccc5c34)c2)CCCCC1.

What is the InChIKey of 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is TUCHIJANJQEYQW-YUIGOLOMSA-N. The full InChI is InChI=1S/C28H27N2O/c1-18-12-13-23-26-22-11-7-6-10-21(22)17-29-28(26)31-27(23)25(18)24-16-20(14-15-30(24)2)19-8-4-3-5-9-19/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1/i19D.

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

8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 408.54 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 140828108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).