9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline

C26H25N2O+ — CID 158696898

About 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline

9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline (PubChem CID 158696898) has the molecular formula C26H25N2O+ and a molecular weight of 384.52 g/mol. Its IUPAC name is 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline.

Molecular Properties

• Compound Name: 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
• PubChem CID: 158696898
• Molecular Formula: C26H25N2O+
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.21
• IUPAC Name: 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)c(C)cc4cc23)cc1C
• InChI: InChI=1S/C26H25N2O/c1-14-7-8-20-21-11-19-9-16(3)18(5)27-22(19)12-24(21)29-26(20)25(14)23-10-15(2)17(4)13-28(23)6/h7-13H,1-6H3/q+1/i4D3
• InChIKey: FIJTYGSNXPOHCI-GKOSEXJESA-N
• XLogP: 6.17
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	6.17
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-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?

The IUPAC name of 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline (CID 158696898) is 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline.

What is the SMILES notation for 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?

The canonical SMILES for 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)c(C)cc4cc23)cc1C.

What is the InChIKey of 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?

The InChIKey is FIJTYGSNXPOHCI-GKOSEXJESA-N. The full InChI is InChI=1S/C26H25N2O/c1-14-7-8-20-21-11-19-9-16(3)18(5)27-22(19)12-24(21)29-26(20)25(14)23-10-15(2)17(4)13-28(23)6/h7-13H,1-6H3/q+1/i4D3.

What are the key properties of 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?

9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline has a molecular weight of 384.52 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline is sourced from PubChem (CID 158696898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).