3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline

C99H88N8O4+4 — CID 161126943

About 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline

3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline (PubChem CID 161126943) has the molecular formula C99H88N8O4+4 and a molecular weight of 1459.88 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

• Compound Name: 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline
• PubChem CID: 161126943
• Molecular Formula: C99H88N8O4+4
• Molecular Weight: 1459.88 g/mol
• Exact Mass: 1458.73
• IUPAC Name: 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline
• SMILES: Cc1cc2oc3nc4ccccc4cc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(cc2C)oc2nc4ccccc4cc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2nc4ccccc4cc23)c1.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4nc5ccccc5cc4c3cc2C)c1)C1CCCCC1
• InChI: InChI=1S/C29H29N2O.C25H23N2O.C23H19N2O.C22H17N2O/c1-19-14-24-25-17-22-10-6-7-11-26(22)30-29(25)32-28(24)18-23(19)27-16-21(12-13-31(27)2)15-20-8-4-3-5-9-20;1-15(2)17-9-10-27(4)23(13-17)19-14-20-21-12-18-7-5-6-8-22(18)26-25(21)28-24(20)11-16(19)3;1-14-8-9-25(3)21(10-14)17-13-18-19-12-16-6-4-5-7-20(16)24-23(19)26-22(18)11-15(17)2;1-14-11-21-17(13-16(14)20-9-5-6-10-24(20)2)18-12-15-7-3-4-8-19(15)23-22(18)25-21/h6-7,10-14,16-18,20H,3-5,8-9,15H2,1-2H3;5-15H,1-4H3;4-13H,1-3H3;3-13H,1-2H3/q4*+1/i15D2;1D3,15D
• InChIKey: BTWVGNPJZFOSDT-RBFPLQSESA-N
• XLogP: 23.29
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1459.88
LogP ≤ 5	23.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline?

The IUPAC name of 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline (CID 161126943) is 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline.

What is the SMILES notation for 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline?

The canonical SMILES for 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline is Cc1cc2oc3nc4ccccc4cc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(cc2C)oc2nc4ccccc4cc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2nc4ccccc4cc23)c1.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4nc5ccccc5cc4c3cc2C)c1)C1CCCCC1.

What is the InChIKey of 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline?

The InChIKey is BTWVGNPJZFOSDT-RBFPLQSESA-N. The full InChI is InChI=1S/C29H29N2O.C25H23N2O.C23H19N2O.C22H17N2O/c1-19-14-24-25-17-22-10-6-7-11-26(22)30-29(25)32-28(24)18-23(19)27-16-21(12-13-31(27)2)15-20-8-4-3-5-9-20;1-15(2)17-9-10-27(4)23(13-17)19-14-20-21-12-18-7-5-6-8-22(18)26-25(21)28-24(20)11-16(19)3;1-14-8-9-25(3)21(10-14)17-13-18-19-12-16-6-4-5-7-20(16)24-23(19)26-22(18)11-15(17)2;1-14-11-21-17(13-16(14)20-9-5-6-10-24(20)2)18-12-15-7-3-4-8-19(15)23-22(18)25-21/h6-7,10-14,16-18,20H,3-5,8-9,15H2,1-2H3;5-15H,1-4H3;4-13H,1-3H3;3-13H,1-2H3/q4*+1/i15D2;1D3,15D;;.

What are the key properties of 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline?

3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline has a molecular weight of 1459.88 g/mol, XLogP of 23.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 161126943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).