4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

C₈₈H₈₀N₃O₃+3 — CID 157468230

About 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 157468230) has the molecular formula C₈₈H₈₀N₃O₃+3 and a molecular weight of 1233.66 g/mol. Its IUPAC name is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 157468230
• Molecular Formula: C₈₈H₈₀N₃O₃+3
• Molecular Weight: 1233.66 g/mol
• Exact Mass: 1232.66
• IUPAC Name: 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)cc1-c1ccccc1.[2H]C([2H])(c1cc[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)c1)C1CCCCC1.[2H]C1(c2cc[n+](C)c(-c3ccc4c(oc5cc6ccccc6cc54)c3C)c2)CCCC1
• InChI: InChI=1S/C30H24NO.C30H30NO.C28H26NO/c1-19-18-31(3)28(17-26(19)21-9-5-4-6-10-21)24-13-14-25-27-15-22-11-7-8-12-23(22)16-29(27)32-30(25)20(24)2;1-20-25(28-17-22(14-15-31(28)2)16-21-8-4-3-5-9-21)12-13-26-27-18-23-10-6-7-11-24(23)19-29(27)32-30(20)26;1-18-23(26-16-22(13-14-29(26)2)19-7-3-4-8-19)11-12-24-25-15-20-9-5-6-10-21(20)17-27(25)30-28(18)24/h4-18H,1-3H3;6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/q3*+1/i1D3;16D2;19D
• InChIKey: NNIIEQLMHSNLBZ-WJOBGCGOSA-N
• XLogP: 22.37
• TPSA: 51.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.66
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (CID 157468230) is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)cc1-c1ccccc1.[2H]C([2H])(c1cc[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)c1)C1CCCCC1.[2H]C1(c2cc[n+](C)c(-c3ccc4c(oc5cc6ccccc6cc54)c3C)c2)CCCC1.

What is the InChIKey of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is NNIIEQLMHSNLBZ-WJOBGCGOSA-N. The full InChI is InChI=1S/C30H24NO.C30H30NO.C28H26NO/c1-19-18-31(3)28(17-26(19)21-9-5-4-6-10-21)24-13-14-25-27-15-22-11-7-8-12-23(22)16-29(27)32-30(25)20(24)2;1-20-25(28-17-22(14-15-31(28)2)16-21-8-4-3-5-9-21)12-13-26-27-18-23-10-6-7-11-24(23)19-29(27)32-30(20)26;1-18-23(26-16-22(13-14-29(26)2)19-7-3-4-8-19)11-12-24-25-15-20-9-5-6-10-21(20)17-27(25)30-28(18)24/h4-18H,1-3H3;6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/q3*+1/i1D3;16D2;19D.

What are the key properties of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1233.66 g/mol, XLogP of 22.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 157468230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157468230 — identifiers, structure, computed properties (public domain)

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