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

C51H48N4O2+2 — CID 162213274

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

9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline (PubChem CID 162213274) has the molecular formula C51H48N4O2+2 and a molecular weight of 758.03 g/mol. Its IUPAC name is 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline.

Molecular Properties

• Compound Name: 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline
• PubChem CID: 162213274
• Molecular Formula: C51H48N4O2+2
• Molecular Weight: 758.03 g/mol
• Exact Mass: 757.43
• IUPAC Name: 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)cc(C([2H])([2H])[2H])c4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)ccc4cc23)cc1C
• InChI: InChI=1S/C26H25N2O.C25H23N2O/c1-14-7-8-19-21-11-20-16(3)9-18(5)27-22(20)12-24(21)29-26(19)25(14)23-10-15(2)17(4)13-28(23)6;1-14-6-9-19-20-11-18-8-7-17(4)26-21(18)12-23(20)28-25(19)24(14)22-10-15(2)16(3)13-27(22)5/h7-13H,1-6H3;6-13H,1-5H3/q2*+1/i3D3,4D3;3D3
• InChIKey: CGBHUKQPVHXCGW-RJWHVZEMSA-N
• XLogP: 12.03
• TPSA: 59.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.03
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline (CID 162213274) is 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline.

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

The canonical SMILES for 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)cc(C([2H])([2H])[2H])c4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)ccc4cc23)cc1C.

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

The InChIKey is CGBHUKQPVHXCGW-RJWHVZEMSA-N. The full InChI is InChI=1S/C26H25N2O.C25H23N2O/c1-14-7-8-19-21-11-20-16(3)9-18(5)27-22(20)12-24(21)29-26(19)25(14)23-10-15(2)17(4)13-28(23)6;1-14-6-9-19-20-11-18-8-7-17(4)26-21(18)12-23(20)28-25(19)24(14)22-10-15(2)16(3)13-27(22)5/h7-13H,1-6H3;6-13H,1-5H3/q2*+1/i3D3,4D3;3D3.

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

9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline has a molecular weight of 758.03 g/mol, XLogP of 12.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline is sourced from PubChem (CID 162213274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).