4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium

C84H80N3O3+3 — CID 159848411

About 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium

4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium (PubChem CID 159848411) has the molecular formula C84H80N3O3+3 and a molecular weight of 1183.61 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium
• PubChem CID: 159848411
• Molecular Formula: C84H80N3O3+3
• Molecular Weight: 1183.61 g/mol
• Exact Mass: 1182.64
• IUPAC Name: 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium
• SMILES: [2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4c5ccccc5ccc4c3cc2C)c1)C(C)C.[2H]C1(c2cc[n+](C)c(-c3cc4oc5c6ccccc6ccc5c4cc3C)c2)CCCC1.[2H]C1(c2cc[n+](C)c(-c3cc4oc5c6ccccc6ccc5c4cc3C)c2)CCCCC1
• InChI: InChI=1S/C29H28NO.C28H26NO.C27H26NO/c1-19-16-26-24-13-12-21-10-6-7-11-23(21)29(24)31-28(26)18-25(19)27-17-22(14-15-30(27)2)20-8-4-3-5-9-20;1-18-15-25-23-12-11-20-9-5-6-10-22(20)28(23)30-27(25)17-24(18)26-16-21(13-14-29(26)2)19-7-3-4-8-19;1-17(2)13-19-11-12-28(4)25(15-19)23-16-26-24(14-18(23)3)22-10-9-20-7-5-6-8-21(20)27(22)29-26/h6-7,10-18,20H,3-5,8-9H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3;5-12,14-17H,13H2,1-4H3/q3*+1/i20D;19D;13D2
• InChIKey: ZDIJBUSHBSRUDR-UTNZZXNVSA-N
• XLogP: 21.52
• TPSA: 51.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.61
LogP ≤ 5	21.52
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-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium?

The IUPAC name of 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium (CID 159848411) is 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium.

What is the SMILES notation for 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium?

The canonical SMILES for 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium is [2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4c5ccccc5ccc4c3cc2C)c1)C(C)C.[2H]C1(c2cc[n+](C)c(-c3cc4oc5c6ccccc6ccc5c4cc3C)c2)CCCC1.[2H]C1(c2cc[n+](C)c(-c3cc4oc5c6ccccc6ccc5c4cc3C)c2)CCCCC1.

What is the InChIKey of 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium?

The InChIKey is ZDIJBUSHBSRUDR-UTNZZXNVSA-N. The full InChI is InChI=1S/C29H28NO.C28H26NO.C27H26NO/c1-19-16-26-24-13-12-21-10-6-7-11-23(21)29(24)31-28(26)18-25(19)27-17-22(14-15-30(27)2)20-8-4-3-5-9-20;1-18-15-25-23-12-11-20-9-5-6-10-22(20)28(23)30-27(25)17-24(18)26-16-21(13-14-29(26)2)19-7-3-4-8-19;1-17(2)13-19-11-12-28(4)25(15-19)23-16-26-24(14-18(23)3)22-10-9-20-7-5-6-8-21(20)27(22)29-26/h6-7,10-18,20H,3-5,8-9H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3;5-12,14-17H,13H2,1-4H3/q3*+1/i20D;19D;13D2.

What are the key properties of 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium?

4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium has a molecular weight of 1183.61 g/mol, XLogP of 21.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium is sourced from PubChem (CID 159848411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).