4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C126H110N5O5+5 — CID 160681290

About 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 160681290) has the molecular formula C126H110N5O5+5 and a molecular weight of 1781.34 g/mol. Its IUPAC name is 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 160681290
• Molecular Formula: C126H110N5O5+5
• Molecular Weight: 1781.34 g/mol
• Exact Mass: 1779.89
• IUPAC Name: 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: Cc1cc2oc3cc4ccccc4cc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)c1.[2H]C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)c1.[2H]C1(c2cc[n+](C)c(-c3cc4c(cc3C)oc3cc5ccccc5cc34)c2)CCCC1
• InChI: InChI=1S/C28H26NO.C26H24NO.C25H22NO.C24H20NO.C23H18NO/c1-18-13-27-25(24-14-20-9-5-6-10-21(20)16-28(24)30-27)17-23(18)26-15-22(11-12-29(26)2)19-7-3-4-8-19;1-16(2)18-9-10-27(4)24(13-18)21-15-23-22-12-19-7-5-6-8-20(19)14-26(22)28-25(23)11-17(21)3;1-4-17-9-10-26(3)23(12-17)20-15-22-21-13-18-7-5-6-8-19(18)14-25(21)27-24(22)11-16(20)2;1-15-8-9-25(3)22(10-15)19-14-21-20-12-17-6-4-5-7-18(17)13-24(20)26-23(21)11-16(19)2;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/h5-6,9-17,19H,3-4,7-8H2,1-2H3;5-16H,1-4H3;5-15H,4H2,1-3H3;4-14H,1-3H3;3-14H,1-2H3/q5*+1/i19D;1D3,16D;4D2
• InChIKey: OWMMLTFEGOUBDX-MSLKKFKGSA-N
• XLogP: 31.35
• TPSA: 85.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1781.34
LogP ≤ 5	31.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 160681290) is 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

What is the SMILES notation for 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The canonical SMILES for 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is Cc1cc2oc3cc4ccccc4cc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)c1.[2H]C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)c1.[2H]C1(c2cc[n+](C)c(-c3cc4c(cc3C)oc3cc5ccccc5cc34)c2)CCCC1.

What is the InChIKey of 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The InChIKey is OWMMLTFEGOUBDX-MSLKKFKGSA-N. The full InChI is InChI=1S/C28H26NO.C26H24NO.C25H22NO.C24H20NO.C23H18NO/c1-18-13-27-25(24-14-20-9-5-6-10-21(20)16-28(24)30-27)17-23(18)26-15-22(11-12-29(26)2)19-7-3-4-8-19;1-16(2)18-9-10-27(4)24(13-18)21-15-23-22-12-19-7-5-6-8-20(19)14-26(22)28-25(23)11-17(21)3;1-4-17-9-10-26(3)23(12-17)20-15-22-21-13-18-7-5-6-8-19(18)14-25(21)27-24(22)11-16(20)2;1-15-8-9-25(3)22(10-15)19-14-21-20-12-17-6-4-5-7-18(17)13-24(20)26-23(21)11-16(19)2;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/h5-6,9-17,19H,3-4,7-8H2,1-2H3;5-16H,1-4H3;5-15H,4H2,1-3H3;4-14H,1-3H3;3-14H,1-2H3/q5*+1/i19D;1D3,16D;4D2;;.

What are the key properties of 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 1781.34 g/mol, XLogP of 31.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 160681290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).