4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline

C139H122FN10O5+5 — CID 159391623

About 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline

4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline (PubChem CID 159391623) has the molecular formula C139H122FN10O5+5 and a molecular weight of 2037.60 g/mol. Its IUPAC name is 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

• Compound Name: 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline
• PubChem CID: 159391623
• Molecular Formula: C139H122FN10O5+5
• Molecular Weight: 2037.60 g/mol
• Exact Mass: 2035.99
• IUPAC Name: 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline
• SMILES: Cc1ccc2c(oc3nc4ccccc4cc32)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C.Cc1ccc2c(oc3nc4ccccc4cc32)c1-c1cc(-c2ccccc2)cc[n+]1C.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4ccccc4cc23)c1)C(C)C.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4ccccc4cc23)c1)C1CCCC1.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4ccccc4cc23)c1)C1CCCCC1
• InChI: InChI=1S/C29H29N2O.C28H20FN2O.C28H27N2O.C28H21N2O.C26H25N2O/c1-19-12-13-23-24-18-22-10-6-7-11-25(22)30-29(24)32-28(23)27(19)26-17-21(14-15-31(26)2)16-20-8-4-3-5-9-20;1-17-7-12-22-23-15-20-5-3-4-6-24(20)30-28(23)32-27(22)26(17)25-16-19(13-14-31(25)2)18-8-10-21(29)11-9-18;1-18-11-12-22-23-17-21-9-5-6-10-24(21)29-28(23)31-27(22)26(18)25-16-20(13-14-30(25)2)15-19-7-3-4-8-19;1-18-12-13-22-23-16-21-10-6-7-11-24(21)29-28(23)31-27(22)26(18)25-17-20(14-15-30(25)2)19-8-4-3-5-9-19;1-16(2)13-18-11-12-28(4)23(14-18)24-17(3)9-10-20-21-15-19-7-5-6-8-22(19)27-26(21)29-25(20)24/h6-7,10-15,17-18,20H,3-5,8-9,16H2,1-2H3;3-16H,1-2H3;5-6,9-14,16-17,19H,3-4,7-8,15H2,1-2H3;3-17H,1-2H3;5-12,14-16H,13H2,1-4H3/q5*+1/i16D2;;15D2;;13D2
• InChIKey: NGAZVBQGXXLSNW-CPGVOJSLSA-N
• XLogP: 33.20
• TPSA: 149.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2037.60
LogP ≤ 5	33.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline?

The IUPAC name of 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline (CID 159391623) is 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline.

What is the SMILES notation for 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline?

The canonical SMILES for 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline is Cc1ccc2c(oc3nc4ccccc4cc32)c1-c1cc(-c2ccc(F)cc2)cc[n+]1C.Cc1ccc2c(oc3nc4ccccc4cc32)c1-c1cc(-c2ccccc2)cc[n+]1C.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4ccccc4cc23)c1)C(C)C.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4ccccc4cc23)c1)C1CCCC1.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4ccccc4cc23)c1)C1CCCCC1.

What is the InChIKey of 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline?

The InChIKey is NGAZVBQGXXLSNW-CPGVOJSLSA-N. The full InChI is InChI=1S/C29H29N2O.C28H20FN2O.C28H27N2O.C28H21N2O.C26H25N2O/c1-19-12-13-23-24-18-22-10-6-7-11-25(22)30-29(24)32-28(23)27(19)26-17-21(14-15-31(26)2)16-20-8-4-3-5-9-20;1-17-7-12-22-23-15-20-5-3-4-6-24(20)30-28(23)32-27(22)26(17)25-16-19(13-14-31(25)2)18-8-10-21(29)11-9-18;1-18-11-12-22-23-17-21-9-5-6-10-24(21)29-28(23)31-27(22)26(18)25-16-20(13-14-30(25)2)15-19-7-3-4-8-19;1-18-12-13-22-23-16-21-10-6-7-11-24(21)29-28(23)31-27(22)26(18)25-17-20(14-15-30(25)2)19-8-4-3-5-9-19;1-16(2)13-18-11-12-28(4)23(14-18)24-17(3)9-10-20-21-15-19-7-5-6-8-22(19)27-26(21)29-25(20)24/h6-7,10-15,17-18,20H,3-5,8-9,16H2,1-2H3;3-16H,1-2H3;5-6,9-14,16-17,19H,3-4,7-8,15H2,1-2H3;3-17H,1-2H3;5-12,14-16H,13H2,1-4H3/q5*+1/i16D2;;15D2;;13D2.

What are the key properties of 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline?

4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline has a molecular weight of 2037.60 g/mol, XLogP of 33.20, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 159391623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).