2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine

C58H62B3N6O3+3 — CID 161380681

About 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine

2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine (PubChem CID 161380681) has the molecular formula C58H62B3N6O3+3 and a molecular weight of 923.61 g/mol. Its IUPAC name is 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine.

Molecular Properties

• Compound Name: 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine
• PubChem CID: 161380681
• Molecular Formula: C58H62B3N6O3+3
• Molecular Weight: 923.61 g/mol
• Exact Mass: 923.51
• IUPAC Name: 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine
• SMILES: CB1c2c(oc3ccccc23)C=C(C)N1c1cc(C)cc[n+]1C.CB1c2c(oc3ccccc23)C=C(C)N1c1ccc(C)c[n+]1C.CB1c2oc3ccccc3c2C=C(C)N1c1cc(C)c(C)c[n+]1C
• InChI: InChI=1S/C20H22BN2O.2C19H20BN2O/c1-13-10-19(22(5)12-14(13)2)23-15(3)11-17-16-8-6-7-9-18(16)24-20(17)21(23)4;1-13-9-10-18(21(4)12-13)22-14(2)11-17-19(20(22)3)15-7-5-6-8-16(15)23-17;1-13-9-10-21(4)18(11-13)22-14(2)12-17-19(20(22)3)15-7-5-6-8-16(15)23-17/h6-12H,1-5H3;2*5-12H,1-4H3/q3*+1
• InChIKey: IAFKUVOSVRQAGY-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 60.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.61
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine?

The IUPAC name of 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine (CID 161380681) is 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine.

What is the SMILES notation for 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine?

The canonical SMILES for 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine is CB1c2c(oc3ccccc23)C=C(C)N1c1cc(C)cc[n+]1C.CB1c2c(oc3ccccc23)C=C(C)N1c1ccc(C)c[n+]1C.CB1c2oc3ccccc3c2C=C(C)N1c1cc(C)c(C)c[n+]1C.

What is the InChIKey of 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine?

The InChIKey is IAFKUVOSVRQAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN2O.2C19H20BN2O/c1-13-10-19(22(5)12-14(13)2)23-15(3)11-17-16-8-6-7-9-18(16)24-20(17)21(23)4;1-13-9-10-18(21(4)12-13)22-14(2)11-17-19(20(22)3)15-7-5-6-8-16(15)23-17;1-13-9-10-21(4)18(11-13)22-14(2)12-17-19(20(22)3)15-7-5-6-8-16(15)23-17/h6-12H,1-5H3;2*5-12H,1-4H3/q3*+1.

What are the key properties of 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine?

2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine has a molecular weight of 923.61 g/mol, XLogP of 10.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine is sourced from PubChem (CID 161380681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).