4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium

C109H102N4O4+4 — CID 162003843

About 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium

4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium (PubChem CID 162003843) has the molecular formula C109H102N4O4+4 and a molecular weight of 1538.08 g/mol. Its IUPAC name is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium
• PubChem CID: 162003843
• Molecular Formula: C109H102N4O4+4
• Molecular Weight: 1538.08 g/mol
• Exact Mass: 1536.83
• IUPAC Name: 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium
• SMILES: Cc1cc2oc3cc4ccccc4cc3c2cc1-c1cccc[n+]1C.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4cc5ccccc5cc4c3cc2C)c1)C(C)C.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4cc5ccccc5cc4c3cc2C)c1)C1CCCC1.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4cc5ccccc5cc4c3cc2C)c1)C1CCCCC1
• InChI: InChI=1S/C30H30NO.C29H28NO.C27H26NO.C23H18NO/c1-20-14-26-27-17-23-10-6-7-11-24(23)18-29(27)32-30(26)19-25(20)28-16-22(12-13-31(28)2)15-21-8-4-3-5-9-21;1-19-13-25-26-16-22-9-5-6-10-23(22)17-28(26)31-29(25)18-24(19)27-15-21(11-12-30(27)2)14-20-7-3-4-8-20;1-17(2)11-19-9-10-28(4)25(13-19)22-16-27-23(12-18(22)3)24-14-20-7-5-6-8-21(20)15-26(24)29-27;1-15-11-22-20(14-18(15)21-9-5-6-10-24(21)2)19-12-16-7-3-4-8-17(16)13-23(19)25-22/h6-7,10-14,16-19,21H,3-5,8-9,15H2,1-2H3;5-6,9-13,15-18,20H,3-4,7-8,14H2,1-2H3;5-10,12-17H,11H2,1-4H3;3-14H,1-2H3/q4*+1/i15D2;14D2;11D2
• InChIKey: YTSQTGFFZIJUEK-DJYMAPCCSA-N
• XLogP: 27.21
• TPSA: 68.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1538.08
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium?

The IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium (CID 162003843) is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium.

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

The canonical SMILES for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium is Cc1cc2oc3cc4ccccc4cc3c2cc1-c1cccc[n+]1C.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4cc5ccccc5cc4c3cc2C)c1)C(C)C.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4cc5ccccc5cc4c3cc2C)c1)C1CCCC1.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4cc5ccccc5cc4c3cc2C)c1)C1CCCCC1.

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

The InChIKey is YTSQTGFFZIJUEK-DJYMAPCCSA-N. The full InChI is InChI=1S/C30H30NO.C29H28NO.C27H26NO.C23H18NO/c1-20-14-26-27-17-23-10-6-7-11-24(23)18-29(27)32-30(26)19-25(20)28-16-22(12-13-31(28)2)15-21-8-4-3-5-9-21;1-19-13-25-26-16-22-9-5-6-10-23(22)17-28(26)31-29(25)18-24(19)27-15-21(11-12-30(27)2)14-20-7-3-4-8-20;1-17(2)11-19-9-10-28(4)25(13-19)22-16-27-23(12-18(22)3)24-14-20-7-5-6-8-21(20)15-26(24)29-27;1-15-11-22-20(14-18(15)21-9-5-6-10-24(21)2)19-12-16-7-3-4-8-17(16)13-23(19)25-22/h6-7,10-14,16-19,21H,3-5,8-9,15H2,1-2H3;5-6,9-13,15-18,20H,3-4,7-8,14H2,1-2H3;5-10,12-17H,11H2,1-4H3;3-14H,1-2H3/q4*+1/i15D2;14D2;11D2;.

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

4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium has a molecular weight of 1538.08 g/mol, XLogP of 27.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium is sourced from PubChem (CID 162003843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).