4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium

C101H90N4O4+4 — CID 162224499

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 162224499) has the molecular formula C101H90N4O4+4 and a molecular weight of 1431.90 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 162224499
• Molecular Formula: C101H90N4O4+4
• Molecular Weight: 1431.90 g/mol
• Exact Mass: 1430.74
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ccc4ccccc4c23)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ccc4ccccc4c23)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2ccc4ccccc4c23)[n+](C)c1.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2ccc4ccccc4c23)c1)C(C)(C)C
• InChI: InChI=1S/C28H28NO.C25H22NO.2C24H20NO/c1-18-10-12-22-26-21-9-7-6-8-20(21)11-13-24(26)30-27(22)25(18)23-16-19(14-15-29(23)5)17-28(2,3)4;1-15-9-11-20-24-19-8-6-5-7-18(19)10-12-22(24)27-25(20)23(15)21-13-16(2)17(3)14-26(21)4;1-15-8-12-20(25(3)14-15)22-16(2)9-11-19-23-18-7-5-4-6-17(18)10-13-21(23)26-24(19)22;1-15-12-13-25(3)20(14-15)22-16(2)8-10-19-23-18-7-5-4-6-17(18)9-11-21(23)26-24(19)22/h6-16H,17H2,1-5H3;5-14H,1-4H3;2*4-14H,1-3H3/q4*+1/i17D2;3D3;1D3
• InChIKey: FOMUWMOZOFMLLW-KOVQZNBBSA-N
• XLogP: 24.98
• TPSA: 68.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1431.90
LogP ≤ 5	24.98
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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 162224499) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ccc4ccccc4c23)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ccc4ccccc4c23)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2ccc4ccccc4c23)[n+](C)c1.[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2ccc4ccccc4c23)c1)C(C)(C)C.

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is FOMUWMOZOFMLLW-KOVQZNBBSA-N. The full InChI is InChI=1S/C28H28NO.C25H22NO.2C24H20NO/c1-18-10-12-22-26-21-9-7-6-8-20(21)11-13-24(26)30-27(22)25(18)23-16-19(14-15-29(23)5)17-28(2,3)4;1-15-9-11-20-24-19-8-6-5-7-18(19)10-12-22(24)27-25(20)23(15)21-13-16(2)17(3)14-26(21)4;1-15-8-12-20(25(3)14-15)22-16(2)9-11-19-23-18-7-5-4-6-17(18)10-13-21(23)26-24(19)22;1-15-12-13-25(3)20(14-15)22-16(2)8-10-19-23-18-7-5-4-6-17(18)9-11-21(23)26-24(19)22/h6-16H,17H2,1-5H3;5-14H,1-4H3;2*4-14H,1-3H3/q4*+1/i17D2;3D3;1D3;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium?

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1431.90 g/mol, XLogP of 24.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 162224499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).