2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine

C100H112N8O4+4 — CID 159254614

About 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine

2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 159254614) has the molecular formula C100H112N8O4+4 and a molecular weight of 1516.21 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 159254614
• Molecular Formula: C100H112N8O4+4
• Molecular Weight: 1516.21 g/mol
• Exact Mass: 1515.04
• IUPAC Name: 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)c1.[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C4([2H])C([2H])([2H])CCCC4([2H])[2H])ccc23)[n+](C)c1.[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C4([2H])CCCC4([2H])[2H])ccc23)[n+](C)c1.[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(CC(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc23)[n+](C)c1
• InChI: InChI=1S/C26H29N2O.C25H27N2O.C25H29N2O.C24H27N2O/c1-4-18-11-15-23(28(3)16-18)24-17(2)10-12-20-21-13-14-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24;1-4-17-10-14-22(27(3)15-17)23-16(2)9-11-19-20-12-13-21(18-7-5-6-8-18)26-25(20)28-24(19)23;1-7-17-9-13-21(27(6)15-17)22-16(2)8-11-19-20-12-10-18(14-25(3,4)5)26-24(20)28-23(19)22;1-7-16-9-12-19(26(6)14-16)21-15(2)8-10-17-18-11-13-20(24(3,4)5)25-23(18)27-22(17)21/h10-16,19H,4-9H2,1-3H3;9-15,18H,4-8H2,1-3H3;8-13,15H,7,14H2,1-6H3;8-14H,7H2,1-6H3/q4*+1/i1D3,8D2,9D2,19D;1D3,7D2,18D;1D3,3D3,4D3;1D3
• InChIKey: ZBUDTCXPVBVQPZ-WJCIOERYSA-N
• XLogP: 23.96
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.21
LogP ≤ 5	23.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine (CID 159254614) is 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)c1.[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C4([2H])C([2H])([2H])CCCC4([2H])[2H])ccc23)[n+](C)c1.[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(C4([2H])CCCC4([2H])[2H])ccc23)[n+](C)c1.[2H]C([2H])([2H])Cc1ccc(-c2c(C)ccc3c2oc2nc(CC(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc23)[n+](C)c1.

What is the InChIKey of 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is ZBUDTCXPVBVQPZ-WJCIOERYSA-N. The full InChI is InChI=1S/C26H29N2O.C25H27N2O.C25H29N2O.C24H27N2O/c1-4-18-11-15-23(28(3)16-18)24-17(2)10-12-20-21-13-14-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24;1-4-17-10-14-22(27(3)15-17)23-16(2)9-11-19-20-12-13-21(18-7-5-6-8-18)26-25(20)28-24(19)23;1-7-17-9-13-21(27(6)15-17)22-16(2)8-11-19-20-12-10-18(14-25(3,4)5)26-24(20)28-23(19)22;1-7-16-9-12-19(26(6)14-16)21-15(2)8-10-17-18-11-13-20(24(3,4)5)25-23(18)27-22(17)21/h10-16,19H,4-9H2,1-3H3;9-15,18H,4-8H2,1-3H3;8-13,15H,7,14H2,1-6H3;8-14H,7H2,1-6H3/q4*+1/i1D3,8D2,9D2,19D;1D3,7D2,18D;1D3,3D3,4D3;1D3.

What are the key properties of 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine?

2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1516.21 g/mol, XLogP of 23.96, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159254614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).